2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide

C28H27Cl2N3O3 — CID 19958378

About 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide

2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide (PubChem CID 19958378) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide
• PubChem CID: 19958378
• Molecular Formula: C28H27Cl2N3O3
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide
• SMILES: CNC(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C)c2ccc(Cl)cc21
• InChI: InChI=1S/C28H27Cl2N3O3/c1-17-14-20(32-27(35)22-7-3-4-8-24(22)30)10-11-21(17)28(36)33-13-5-6-18(15-26(34)31-2)23-16-19(29)9-12-25(23)33/h3-4,7-12,14,16,18H,5-6,13,15H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: GZEBNOIGJPIGNC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide (CID 19958378) is 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide is CNC(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C)c2ccc(Cl)cc21.

What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide?

The InChIKey is GZEBNOIGJPIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-17-14-20(32-27(35)22-7-3-4-8-24(22)30)10-11-21(17)28(36)33-13-5-6-18(15-26(34)31-2)23-16-19(29)9-12-25(23)33/h3-4,7-12,14,16,18H,5-6,13,15H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide?

2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide has a molecular weight of 524.45 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide is sourced from PubChem (CID 19958378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).