(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H19ClF4N6O — CID 59472777

IUPAC(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIInChI=1S/C24H19ClF4N6O/c1-14-10-33(13-30-14)21-5-2-15(9-18(21)26)19-11-35(32-31-19)22-6-3-16-8-17(25)4-7-20(16)34(23(22)36)12-24(27,28)29/h2,4-5,7-11,13,22H,3,6,12H2,1H3/t22-/m0/s1
InChIKeyPZQSQNRKNGFJNY-QFIPXVFZSA-N
MW518.90 g/mol
LogP5.31
Rot. Bonds4

About (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472777) has the molecular formula C24H19ClF4N6O and a molecular weight of 518.90 g/mol. Its IUPAC name is (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472777
Molecular FormulaC24H19ClF4N6O
Molecular Weight518.90 g/mol
Exact Mass518.12
IUPAC Name(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIInChI=1S/C24H19ClF4N6O/c1-14-10-33(13-30-14)21-5-2-15(9-18(21)26)19-11-35(32-31-19)22-6-3-16-8-17(25)4-7-20(16)34(23(22)36)12-24(27,28)29/h2,4-5,7-11,13,22H,3,6,12H2,1H3/t22-/m0/s1
InChIKeyPZQSQNRKNGFJNY-QFIPXVFZSA-N
XLogP5.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472777) is (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1.
What is the InChIKey of (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is PZQSQNRKNGFJNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19ClF4N6O/c1-14-10-33(13-30-14)21-5-2-15(9-18(21)26)19-11-35(32-31-19)22-6-3-16-8-17(25)4-7-20(16)34(23(22)36)12-24(27,28)29/h2,4-5,7-11,13,22H,3,6,12H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 518.90 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).