6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C25H24F4N6O2 — CID 70272157

IUPAC6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOC1=CC(c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)CC=C1n1cnc(C)c1
InChIInChI=1S/C25H24F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-5,8,10-12,14,16,22H,6-7,9,13H2,1-2H3
InChIKeyFAXVJDRUUBHEPV-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.56
Rot. Bonds5

About 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 70272157) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID70272157
Molecular FormulaC25H24F4N6O2
Molecular Weight516.50 g/mol
Exact Mass516.19
IUPAC Name6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOC1=CC(c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)CC=C1n1cnc(C)c1
InChIInChI=1S/C25H24F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-5,8,10-12,14,16,22H,6-7,9,13H2,1-2H3
InChIKeyFAXVJDRUUBHEPV-UHFFFAOYSA-N
XLogP4.56
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 70272157) is 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COC1=CC(c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)CC=C1n1cnc(C)c1.
What is the InChIKey of 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is FAXVJDRUUBHEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-5,8,10-12,14,16,22H,6-7,9,13H2,1-2H3.
What are the key properties of 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 516.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 70272157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).