| CAS Number | 1221443-94-2 |
| Catalog Number | AG01EOID |
| Chemical Name | A-1165442 |
| IUPAC Name | 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea |
| InChI | InChI=1S/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1 |
| InChI Key | VJJGAJAUECQWSZ-LJQANCHMSA-N |
| MDL Number | MFCD28386205 |
| Molecular Formula | C22H20ClF2N3O2 |
| Molecular Weight | 431.8629 |
| SMILES | N([C@@H]1CC(CF)(CF)OC2=CC(Cl)=CC=C12)C(=O)NC1=CC=CC2C=NC(C)=CC1=2 |
| Synonyms | 1-(7-chloro-2,2-bis(fluoromethyl)chroman-4-yl)-3-(3-methylisoquinolin-5-yl)urea,
A-1165442,
A-1165442,
CHEMBL3326588,
1221443-94-2,
SCHEMBL2318632,
BDBM50056425,
CS-6948,
HY-12428,
1-(3-Methylisoquinoline-5-yl)-3-[(R)-2,2-bis(fluoromethyl)-7-chloro-3,4-dihydro-2H-1-benzopyran-4beta-yl]urea,
|
| Complexity | 609 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.868g/mol |
| Monoisotopic Mass | 431.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
Lot Number