2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride

C30H32Cl3N3O4 — CID 67645066

About 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride

2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride (PubChem CID 67645066) has the molecular formula C30H32Cl3N3O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride
• PubChem CID: 67645066
• Molecular Formula: C30H32Cl3N3O4
• Molecular Weight: 604.96 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride
• SMILES: COC1CCC(OCCNC2CC2)c2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1.Cl
• InChI: InChI=1S/C30H31Cl2N3O4.ClH/c1-38-28-15-14-27(39-17-16-33-21-11-12-21)24-18-20(31)8-13-26(24)35(28)30(37)19-6-9-22(10-7-19)34-29(36)23-4-2-3-5-25(23)32;/h2-10,13,18,21,27-28,33H,11-12,14-17H2,1H3,(H,34,36);1H
• InChIKey: BYNOOLJFGVXRJR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride (CID 67645066) is 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride is COC1CCC(OCCNC2CC2)c2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1.Cl.

What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?

The InChIKey is BYNOOLJFGVXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O4.ClH/c1-38-28-15-14-27(39-17-16-33-21-11-12-21)24-18-20(31)8-13-26(24)35(28)30(37)19-6-9-22(10-7-19)34-29(36)23-4-2-3-5-25(23)32;/h2-10,13,18,21,27-28,33H,11-12,14-17H2,1H3,(H,34,36);1H.

What are the key properties of 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?

2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride has a molecular weight of 604.96 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 67645066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).