2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C33H43ClN2O4 — CID 123747419

IUPAC2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2
InChIInChI=1S/C33H43ClN2O4/c1-22-6-7-26-10-13-30(33(38)35-18-29-21-39-14-15-40-29)23(2)31(26)20-36(22)19-25-5-3-4-24(16-25)17-32(37)27-8-11-28(34)12-9-27/h7-8,10-11,13,20,22,24-25,29H,3-6,9,12,14-19,21H2,1-2H3,(H,35,38)
InChIKeyGGKDKAPUFYXNSY-UHFFFAOYSA-N
MW567.17 g/mol
LogP4.36
Rot. Bonds8

About 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123747419) has the molecular formula C33H43ClN2O4 and a molecular weight of 567.17 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-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-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123747419
Molecular FormulaC33H43ClN2O4
Molecular Weight567.17 g/mol
Exact Mass566.29
IUPAC Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2
InChIInChI=1S/C33H43ClN2O4/c1-22-6-7-26-10-13-30(33(38)35-18-29-21-39-14-15-40-29)23(2)31(26)20-36(22)19-25-5-3-4-24(16-25)17-32(37)27-8-11-28(34)12-9-27/h7-8,10-11,13,20,22,24-25,29H,3-6,9,12,14-19,21H2,1-2H3,(H,35,38)
InChIKeyGGKDKAPUFYXNSY-UHFFFAOYSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-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-(1,4-dioxan-2-ylmethyl)-3,9-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-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123747419) is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-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-(1,4-dioxan-2-ylmethyl)-3,9-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-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2.
What is the InChIKey of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is GGKDKAPUFYXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O4/c1-22-6-7-26-10-13-30(33(38)35-18-29-21-39-14-15-40-29)23(2)31(26)20-36(22)19-25-5-3-4-24(16-25)17-32(37)27-8-11-28(34)12-9-27/h7-8,10-11,13,20,22,24-25,29H,3-6,9,12,14-19,21H2,1-2H3,(H,35,38).
What are the key properties of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 567.17 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123747419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).