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

C32H43ClN2O3 — CID 123788758

IUPAC2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOC(C)CNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2
InChIInChI=1S/C32H43ClN2O3/c1-21-14-27-9-8-22(2)35(20-28(27)17-30(21)32(37)34-18-23(3)38-4)19-25-7-5-6-24(15-25)16-31(36)26-10-12-29(33)13-11-26/h9-10,12,14,17,20,22-25H,5-8,11,13,15-16,18-19H2,1-4H3,(H,34,37)
InChIKeyGPPFROQCCWZBCW-UHFFFAOYSA-N
MW539.16 g/mol
LogP4.98
Rot. Bonds9

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

2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123788758) has the molecular formula C32H43ClN2O3 and a molecular weight of 539.16 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123788758
Molecular FormulaC32H43ClN2O3
Molecular Weight539.16 g/mol
Exact Mass538.30
IUPAC Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOC(C)CNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2
InChIInChI=1S/C32H43ClN2O3/c1-21-14-27-9-8-22(2)35(20-28(27)17-30(21)32(37)34-18-23(3)38-4)19-25-7-5-6-24(15-25)16-31(36)26-10-12-29(33)13-11-26/h9-10,12,14,17,20,22-25H,5-8,11,13,15-16,18-19H2,1-4H3,(H,34,37)
InChIKeyGPPFROQCCWZBCW-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.16
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-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-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123788758) is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is COC(C)CNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2.
What is the InChIKey of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is GPPFROQCCWZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O3/c1-21-14-27-9-8-22(2)35(20-28(27)17-30(21)32(37)34-18-23(3)38-4)19-25-7-5-6-24(15-25)16-31(36)26-10-12-29(33)13-11-26/h9-10,12,14,17,20,22-25H,5-8,11,13,15-16,18-19H2,1-4H3,(H,34,37).
What are the key properties of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 539.16 g/mol, XLogP of 4.98, 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-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxypropyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123788758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).