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

C24H21ClF3N7O2 — CID 59472676

IUPAC7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4cc(Cl)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H21ClF3N7O2/c1-14-29-13-35(31-14)20-6-3-15(10-22(20)37-2)18-11-34(32-30-18)21-7-4-16-9-17(25)5-8-19(16)33(23(21)36)12-24(26,27)28/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3
InChIKeyAEIXBXAIIXDEPX-UHFFFAOYSA-N
MW531.93 g/mol
LogP4.58
Rot. Bonds5

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

7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472676) has the molecular formula C24H21ClF3N7O2 and a molecular weight of 531.93 g/mol. Its IUPAC name is 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472676
Molecular FormulaC24H21ClF3N7O2
Molecular Weight531.93 g/mol
Exact Mass531.14
IUPAC Name7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4cc(Cl)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H21ClF3N7O2/c1-14-29-13-35(31-14)20-6-3-15(10-22(20)37-2)18-11-34(32-30-18)21-7-4-16-9-17(25)5-8-19(16)33(23(21)36)12-24(26,27)28/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3
InChIKeyAEIXBXAIIXDEPX-UHFFFAOYSA-N
XLogP4.58
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.93
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472676) is 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-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 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4cc(Cl)ccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1.
What is the InChIKey of 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is AEIXBXAIIXDEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O2/c1-14-29-13-35(31-14)20-6-3-15(10-22(20)37-2)18-11-34(32-30-18)21-7-4-16-9-17(25)5-8-19(16)33(23(21)36)12-24(26,27)28/h3,5-6,8-11,13,21H,4,7,12H2,1-2H3.
What are the key properties of 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 531.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).