N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

C30H28ClN3O4 — CID 18917230

About N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 18917230) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
• PubChem CID: 18917230
• Molecular Formula: C30H28ClN3O4
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CC(=O)NC=C=O)c3cc(Cl)ccc32)c(C)c1
• InChI: InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-24(19)29(37)33-23-10-11-25(20(2)16-23)30(38)34-14-5-7-21(17-28(36)32-13-15-35)26-18-22(31)9-12-27(26)34/h3-4,6,8-13,16,18,21H,5,7,14,17H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: ZPRSAKCPXNCMJQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 18917230) is N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CC(=O)NC=C=O)c3cc(Cl)ccc32)c(C)c1.

What is the InChIKey of N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?

The InChIKey is ZPRSAKCPXNCMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-24(19)29(37)33-23-10-11-25(20(2)16-23)30(38)34-14-5-7-21(17-28(36)32-13-15-35)26-18-22(31)9-12-27(26)34/h3-4,6,8-13,16,18,21H,5,7,14,17H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?

N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 530.02 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18917230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).