| CAS Number | 1881244-28-5 |
| Catalog Number | AG01ENJ7(AGN-PC-3H45N2) |
| Chemical Name | rel-(3R,4S)-4-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1H-1,2,4-triazol-1-ylcarbonyl)-4-piperidinyl]-2-azetidinone |
| IUPAC Name | (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one |
| InChI | InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1 |
| InChI Key | XRIROGBLGLPXQI-FGZHOGPDSA-N |
| MDL Number | MFCD31544489 |
| Molecular Formula | C24H22FN5O4 |
| Molecular Weight | 463.4610 |
| SMILES | O=C1[C@]([H])(C2C=CC(=CC=2)F)[C@@]([H])(C2=CC=C3OCOC3=C2)N1C1CCN(CC1)C(N1N=CN=C1)=O |
| Synonyms | CHEMBL3785379,
1881244-28-5,
NF 1819,
(3R,4S)-rel-4-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1H)-1,2,4-triazol-1-carbonyl)-4-piperidinyl]-2-azetidinone,
BDBM50160284,
AKOS032962852,
J3.621.073G,
3alpha-(4-Fluorophenyl)-4beta-(1,3-benzodioxole-5-yl)-1-[1-(1H-1,2,4-triazole-1-ylcarbonyl)piperidine-4-yl]azetidine-2-one,
XRIROGBLGLPXQI-FGZHOGPDSA-N,
|
| Complexity | 773 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 463.166g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 463.469g/mol |
| Monoisotopic Mass | 463.166g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 89.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number