2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C31H40ClFN2O3 — CID 123504712

IUPAC2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=C(F)C=C(Cl)CC3)C1)C=2
InChIInChI=1S/C31H40ClFN2O3/c1-20-13-24-8-7-21(2)35(19-25(24)16-28(20)31(37)34-11-12-38-3)18-23-6-4-5-22(14-23)15-30(36)27-10-9-26(32)17-29(27)33/h8,13,16-17,19,21-23H,4-7,9-12,14-15,18H2,1-3H3,(H,34,37)
InChIKeyICYMYQLPPMAJDF-UHFFFAOYSA-N
MW543.12 g/mol
LogP4.89
Rot. Bonds9

About 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123504712) has the molecular formula C31H40ClFN2O3 and a molecular weight of 543.12 g/mol. Its IUPAC name is 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123504712
Molecular FormulaC31H40ClFN2O3
Molecular Weight543.12 g/mol
Exact Mass542.27
IUPAC Name2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=C(F)C=C(Cl)CC3)C1)C=2
InChIInChI=1S/C31H40ClFN2O3/c1-20-13-24-8-7-21(2)35(19-25(24)16-28(20)31(37)34-11-12-38-3)18-23-6-4-5-22(14-23)15-30(36)27-10-9-26(32)17-29(27)33/h8,13,16-17,19,21-23H,4-7,9-12,14-15,18H2,1-3H3,(H,34,37)
InChIKeyICYMYQLPPMAJDF-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.12
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123504712) is 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is COCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=C(F)C=C(Cl)CC3)C1)C=2.
What is the InChIKey of 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is ICYMYQLPPMAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN2O3/c1-20-13-24-8-7-21(2)35(19-25(24)16-28(20)31(37)34-11-12-38-3)18-23-6-4-5-22(14-23)15-30(36)27-10-9-26(32)17-29(27)33/h8,13,16-17,19,21-23H,4-7,9-12,14-15,18H2,1-3H3,(H,34,37).
What are the key properties of 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 543.12 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chloro-2-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123504712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).