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

C39H45F3N4O — CID 123232244

IUPAC7-[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
SMILESC=C/C(C)=N/C=C(\CC)c1ccc(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=NC(C)(C)C=C3C)=N2)cc1F
InChIInChI=1S/C39H45F3N4O/c1-10-24(5)43-22-28(11-2)31-15-14-29(19-33(31)41)35-20-30(17-27-13-16-32(40)34(42)18-27)25(6)26(7)36(44-35)38(47)46(12-3)37-23(4)21-39(8,9)45-37/h10,13-16,18-22,25-26,30H,1,11-12,17H2,2-9H3/b28-22+,43-24+
InChIKeyPKCSGVZSAUVAIG-PYFKNOMPSA-N
MW642.81 g/mol
LogP9.41
Rot. Bonds9

About 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

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 (PubChem CID 123232244) has the molecular formula C39H45F3N4O and a molecular weight of 642.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID123232244
Molecular FormulaC39H45F3N4O
Molecular Weight642.81 g/mol
Exact Mass642.35
IUPAC Name7-[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
SMILESC=C/C(C)=N/C=C(\CC)c1ccc(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=NC(C)(C)C=C3C)=N2)cc1F
InChIInChI=1S/C39H45F3N4O/c1-10-24(5)43-22-28(11-2)31-15-14-29(19-33(31)41)35-20-30(17-27-13-16-32(40)34(42)18-27)25(6)26(7)36(44-35)38(47)46(12-3)37-23(4)21-39(8,9)45-37/h10,13-16,18-22,25-26,30H,1,11-12,17H2,2-9H3/b28-22+,43-24+
InChIKeyPKCSGVZSAUVAIG-PYFKNOMPSA-N
XLogP9.41
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(4-Fluorophenyl)methyl]-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
CID 58286827
2-Benzyl-5-(3-fluoro-4-propan-2-ylphenyl)-3-methylpyrimidin-4-one
CID 59304395
1-[4-(7-Fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone
CID 123414532
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
5-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-(4-fluorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]-2-propan-2-ylimidazol-4-one
CID 142917227
5-(5-Fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(4-fluorophenyl)-3-[3-[3-(4-fluorophenyl)butyl-methylamino]propyl]-2-methylimidazol-4-one
CID 142917276
5-Ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one
CID 142917310
3-[[1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917787
1-[4-[N-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-(2-methylphenyl)-2-(1-phenylethenylimino)ethanone
CID 144342112
3-(3,4-difluorophenyl)-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]propanamide
CID 47027724
2-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]cyclopropane-1-carboxamide
CID 53509825
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CID 56135894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(C)=N/C=C(\CC)c1ccc(C2=CC(Cc3ccc(F)c(F)c3)C(C)C(C)C(C(=O)N(CC)C3=NC(C)(C)C=C3C)=N2)cc1F.
What is the InChIKey of 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?
The InChIKey is PKCSGVZSAUVAIG-PYFKNOMPSA-N. The full InChI is InChI=1S/C39H45F3N4O/c1-10-24(5)43-22-28(11-2)31-15-14-29(19-33(31)41)35-20-30(17-27-13-16-32(40)34(42)18-27)25(6)26(7)36(44-35)38(47)46(12-3)37-23(4)21-39(8,9)45-37/h10,13-16,18-22,25-26,30H,1,11-12,17H2,2-9H3/b28-22+,43-24+.
What are the key properties of 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?
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 has a molecular weight of 642.81 g/mol, XLogP of 9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123232244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).