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

C24H20ClF3N6O — CID 59472569

IUPAC(3S)-7-chloro-3-[4-[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)cc2)cn1
InChIInChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m0/s1
InChIKeyXCTRFEWSBHQFCU-QFIPXVFZSA-N
MW500.91 g/mol
LogP5.18
Rot. Bonds4

About (3S)-7-chloro-3-[4-[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-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472569) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is (3S)-7-chloro-3-[4-[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-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472569
Molecular FormulaC24H20ClF3N6O
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name(3S)-7-chloro-3-[4-[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)cc2)cn1
InChIInChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m0/s1
InChIKeyXCTRFEWSBHQFCU-QFIPXVFZSA-N
XLogP5.18
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 59472599
CID 59472599
CID 59472735
CID 59472735
CID 59472765
CID 59472765
(3S)-6-fluoro-3-[4-[2-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187801
6-fluoro-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122186849
(9R,13S)-13-[4-(5-chloro-2-imidazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 166631570
6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187803
4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazol-1-ylacetyl)piperidine trifluoroacetate
CID 46989831
N-[(3-chloro-5-fluoro-phenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(triazol-1-yl)acetamide
CID 171770196
6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472454
1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)pyridin-3-yl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472490
(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472504

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-[4-[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-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472569) is (3S)-7-chloro-3-[4-[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-[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-[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)cc2)cn1.
What is the InChIKey of (3S)-7-chloro-3-[4-[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 XCTRFEWSBHQFCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-7-chloro-3-[4-[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-[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 500.91 g/mol, XLogP of 5.18, 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-[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 59472569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).