AG008RE1

105628-72-6 | 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-1(2H)-isoquinolinone

AG008RE1

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CAS Number	105628-72-6
Catalog Number	AG008RE1(AGN-PC-0OV03D)
Chemical Name	5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-1(2H)-isoquinolinone
IUPAC Name	5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
InChI	InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
InChI Key	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
MDL Number	MFCD01752417
Molecular Formula	C14H17N3O3S
Molecular Weight	307.3681
SMILES	S(=O)(=O)(c1c2c(c(=O)[nH]cc2)ccc1)N1CCCNCC1
Synonyms	hydroxyfasudil, HYDROXYFASUDIL, 105628-72-6, Hydroxy-Fasudil, 1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine, HA 1100, HA-1100, 1-[(1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL)SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE, CHEMBL1233300, Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine, 5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one, HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one, 1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-, HFS, 2erz, 2etk, FASUDIL IMPURITY 5, AC1MI8J4, SCHEMBL123699, BDBM14031, DTXSID00147222, EX-A1499, 3044AH, BDBM50027431, ZINC13815406, AKOS015901259, CS-1599, DB04707, SMP2_000084, NCGC00161406-01, NCGC00161406-02, AJ-64414, HY-13911, LS-60212, DB-005654, FT-0084718, FT-0660315, 5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol, 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one, BRD-K77793136-003-01-4, BRD-K77793136-003-02-2, I14-14892, 5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one, 1-[(1,2-Dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydr o-1H-1,4-diazepine hydrochloride, Acid-activated omeprazole, D0L1UK, D0OP1K, CHEMBL610785, C14H17N3O3S, C14-H17-N3-O3-S, CID3064778, A3478, A15118, C431085,

Complexity	526
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	307.099g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	307.368g/mol
Monoisotopic Mass	307.099g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	86.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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