N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride

C32H36Cl2N4O3 — CID 67645440

About N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride

N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride (PubChem CID 67645440) has the molecular formula C32H36Cl2N4O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride
• PubChem CID: 67645440
• Molecular Formula: C32H36Cl2N4O3
• Molecular Weight: 595.57 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccc(Cl)cc3C(CC(=O)N3CCNCC3)CCC2C)cc1.Cl
• InChI: InChI=1S/C32H35ClN4O3.ClH/c1-21-5-3-4-6-27(21)31(39)35-26-12-9-23(10-13-26)32(40)37-22(2)7-8-24(28-20-25(33)11-14-29(28)37)19-30(38)36-17-15-34-16-18-36;/h3-6,9-14,20,22,24,34H,7-8,15-19H2,1-2H3,(H,35,39);1H
• InChIKey: VFFWFBBRVQWSOD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride?

The IUPAC name of N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride (CID 67645440) is N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride?

The canonical SMILES for N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccc(Cl)cc3C(CC(=O)N3CCNCC3)CCC2C)cc1.Cl.

What is the InChIKey of N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride?

The InChIKey is VFFWFBBRVQWSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O3.ClH/c1-21-5-3-4-6-27(21)31(39)35-26-12-9-23(10-13-26)32(40)37-22(2)7-8-24(28-20-25(33)11-14-29(28)37)19-30(38)36-17-15-34-16-18-36;/h3-6,9-14,20,22,24,34H,7-8,15-19H2,1-2H3,(H,35,39);1H.

What are the key properties of N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride?

N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride has a molecular weight of 595.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 67645440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).