2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C33H41ClF2N2O3 — CID 123619479

IUPAC2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(/C=C(\C)CC(=O)c1ccc(Cl)cc1)CN1C=c2cc(C(=O)NCCOC(F)(F)CC)c(C)cc2=CCC1C
InChIInChI=1S/C33H41ClF2N2O3/c1-6-25(16-22(3)17-31(39)26-10-12-29(34)13-11-26)20-38-21-28-19-30(23(4)18-27(28)9-8-24(38)5)32(40)37-14-15-41-33(35,36)7-2/h9-13,16,18-19,21,24-25H,6-8,14-15,17,20H2,1-5H3,(H,37,40)/b22-16+
InChIKeyHTNJAKJEZVEYSQ-CJLVFECKSA-N
MW587.15 g/mol
LogP6.26
Rot. Bonds13

About 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123619479) has the molecular formula C33H41ClF2N2O3 and a molecular weight of 587.15 g/mol. Its IUPAC name is 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123619479
Molecular FormulaC33H41ClF2N2O3
Molecular Weight587.15 g/mol
Exact Mass586.28
IUPAC Name2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(/C=C(\C)CC(=O)c1ccc(Cl)cc1)CN1C=c2cc(C(=O)NCCOC(F)(F)CC)c(C)cc2=CCC1C
InChIInChI=1S/C33H41ClF2N2O3/c1-6-25(16-22(3)17-31(39)26-10-12-29(34)13-11-26)20-38-21-28-19-30(23(4)18-27(28)9-8-24(38)5)32(40)37-14-15-41-33(35,36)7-2/h9-13,16,18-19,21,24-25H,6-8,14-15,17,20H2,1-5H3,(H,37,40)/b22-16+
InChIKeyHTNJAKJEZVEYSQ-CJLVFECKSA-N
XLogP6.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.15
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123774959
2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123660733
2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
CID 144747641
2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
CID 123748350
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123810987
N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123958783
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-fluorobenzamide
CID 114297427
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
4-chloro-2-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 42950494
N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methylbenzamide
CID 82871139
methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
CID 68954194
N-(2-methoxyethyl)-2-methyl-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]benzamide
CID 90291509

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123619479) is 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is CCC(/C=C(\C)CC(=O)c1ccc(Cl)cc1)CN1C=c2cc(C(=O)NCCOC(F)(F)CC)c(C)cc2=CCC1C.
What is the InChIKey of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is HTNJAKJEZVEYSQ-CJLVFECKSA-N. The full InChI is InChI=1S/C33H41ClF2N2O3/c1-6-25(16-22(3)17-31(39)26-10-12-29(34)13-11-26)20-38-21-28-19-30(23(4)18-27(28)9-8-24(38)5)32(40)37-14-15-41-33(35,36)7-2/h9-13,16,18-19,21,24-25H,6-8,14-15,17,20H2,1-5H3,(H,37,40)/b22-16+.
What are the key properties of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123619479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).