5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide

C47H59F3N2O — CID 123754064

IUPAC5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
SMILESC=CCC1=CC(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=CC(CC)C(C)(C)CC3C)=N2)=CCC1(C)c1ccc(CC)c(F)c1
InChIInChI=1S/C47H59F3N2O/c1-11-15-37-24-34(20-21-47(37,10)38-18-17-33(12-2)40(49)26-38)42-25-35(22-32-16-19-39(48)41(50)23-32)30(6)31(7)44(51-42)45(53)52(14-4)43-27-36(13-3)46(8,9)28-29(43)5/h11,16-20,23-27,29-31,35-36H,1,12-15,21-22,28H2,2-10H3
InChIKeyULCVDBXCJXXHGR-UHFFFAOYSA-N
MW725.00 g/mol
LogP12.05
Rot. Bonds11

About 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide

5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide (PubChem CID 123754064) has the molecular formula C47H59F3N2O and a molecular weight of 725.00 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
PubChem CID123754064
Molecular FormulaC47H59F3N2O
Molecular Weight725.00 g/mol
Exact Mass724.46
IUPAC Name5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
SMILESC=CCC1=CC(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=CC(CC)C(C)(C)CC3C)=N2)=CCC1(C)c1ccc(CC)c(F)c1
InChIInChI=1S/C47H59F3N2O/c1-11-15-37-24-34(20-21-47(37,10)38-18-17-33(12-2)40(49)26-38)42-25-35(22-32-16-19-39(48)41(50)23-32)30(6)31(7)44(51-42)45(53)52(14-4)43-27-36(13-3)46(8,9)28-29(43)5/h11,16-20,23-27,29-31,35-36H,1,12-15,21-22,28H2,2-10H3
InChIKeyULCVDBXCJXXHGR-UHFFFAOYSA-N
XLogP12.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.00
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

cyclopentyl-[3-[5-(3-fluorophenyl)-3H-pyrrol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68363577
7-[4-[(E)-1-(but-3-en-2-ylideneamino)but-1-en-2-yl]-3-fluorophenyl]-5-[(3,4-difluorophenyl)methyl]-N-ethyl-3,4-dimethyl-N-(3,5,5-trimethylpyrrol-2-yl)-4,5-dihydro-3H-azepine-2-carboxamide
CID 123232244
[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone
CID 123651808
6-Benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one
CID 123962081
1-butyl-3-[(E)-3-[4-(2-fluoropropan-2-yl)phenyl]but-2-en-2-yl]imino-4-methylazepan-2-one
CID 145568281
(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
CID 148540786
(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one
CID 166844316
1-[4-(3-Bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-(3,4-difluorophenyl)piperidin-2-one
CID 176969393
(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
CID 157259243
N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 158287100
cyclopentyl-[3-(5-phenyl-3H-pyrrol-2-yl)-5-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
CID 68363413
(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one
CID 90999004

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide (CID 123754064) is 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide is C=CCC1=CC(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=CC(CC)C(C)(C)CC3C)=N2)=CCC1(C)c1ccc(CC)c(F)c1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide?
The InChIKey is ULCVDBXCJXXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F3N2O/c1-11-15-37-24-34(20-21-47(37,10)38-18-17-33(12-2)40(49)26-38)42-25-35(22-32-16-19-39(48)41(50)23-32)30(6)31(7)44(51-42)45(53)52(14-4)43-27-36(13-3)46(8,9)28-29(43)5/h11,16-20,23-27,29-31,35-36H,1,12-15,21-22,28H2,2-10H3.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide?
5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide has a molecular weight of 725.00 g/mol, XLogP of 12.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide is sourced from PubChem (CID 123754064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).