2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

C32H35Cl3N4O3 — CID 18001045

About 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 18001045) has the molecular formula C32H35Cl3N4O3 and a molecular weight of 630.02 g/mol. Its IUPAC name is 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 18001045
• Molecular Formula: C32H35Cl3N4O3
• Molecular Weight: 630.02 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: COc1cc(NCc2ccc(Cl)cc2Cl)ccc1C(=O)N1CCCC(CC(=O)N2CCN(C)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H35Cl3N4O3/c1-37-12-14-38(15-13-37)31(40)16-21-4-3-11-39(29-10-7-23(33)17-27(21)29)32(41)26-9-8-25(19-30(26)42-2)36-20-22-5-6-24(34)18-28(22)35/h5-10,17-19,21,36H,3-4,11-16,20H2,1-2H3
• InChIKey: YLNRLPPOUKMPBJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.02
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 18001045) is 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cc(NCc2ccc(Cl)cc2Cl)ccc1C(=O)N1CCCC(CC(=O)N2CCN(C)CC2)c2cc(Cl)ccc21.

What is the InChIKey of 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is YLNRLPPOUKMPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N4O3/c1-37-12-14-38(15-13-37)31(40)16-21-4-3-11-39(29-10-7-23(33)17-27(21)29)32(41)26-9-8-25(19-30(26)42-2)36-20-22-5-6-24(34)18-28(22)35/h5-10,17-19,21,36H,3-4,11-16,20H2,1-2H3.

What are the key properties of 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 630.02 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-[4-[(2,4-dichlorophenyl)methylamino]-2-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18001045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).