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

C33H43ClN2O3 — CID 123884597

IUPAC2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(CNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2)OC
InChIInChI=1S/C33H43ClN2O3/c1-5-29(39-4)19-35-33(38)30-16-13-26-10-9-22(2)36(21-31(26)23(30)3)20-25-8-6-7-24(17-25)18-32(37)27-11-14-28(34)15-12-27/h5,10-11,13-14,16,21-22,24-25,29H,1,6-9,12,15,17-20H2,2-4H3,(H,35,38)
InChIKeyOZMQKVVEOVFWAI-UHFFFAOYSA-N
MW551.17 g/mol
LogP5.15
Rot. Bonds10

About 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123884597) has the molecular formula C33H43ClN2O3 and a molecular weight of 551.17 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123884597
Molecular FormulaC33H43ClN2O3
Molecular Weight551.17 g/mol
Exact Mass550.30
IUPAC Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(CNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2)OC
InChIInChI=1S/C33H43ClN2O3/c1-5-29(39-4)19-35-33(38)30-16-13-26-10-9-22(2)36(21-31(26)23(30)3)20-25-8-6-7-24(17-25)18-32(37)27-11-14-28(34)15-12-27/h5,10-11,13-14,16,21-22,24-25,29H,1,6-9,12,15,17-20H2,2-4H3,(H,35,38)
InChIKeyOZMQKVVEOVFWAI-UHFFFAOYSA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.17
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123884597) is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is C=CC(CNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C(C)CC=2)OC.
What is the InChIKey of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is OZMQKVVEOVFWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O3/c1-5-29(39-4)19-35-33(38)30-16-13-26-10-9-22(2)36(21-31(26)23(30)3)20-25-8-6-7-24(17-25)18-32(37)27-11-14-28(34)15-12-27/h5,10-11,13-14,16,21-22,24-25,29H,1,6-9,12,15,17-20H2,2-4H3,(H,35,38).
What are the key properties of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxybut-3-enyl)-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-(2-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 551.17 g/mol, XLogP of 5.15, 10 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-methoxybut-3-enyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123884597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).