[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride

C31H35Cl2N3O5 — CID 70064855

About [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride

[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride (PubChem CID 70064855) has the molecular formula C31H35Cl2N3O5 and a molecular weight of 600.54 g/mol. Its IUPAC name is [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride.

Molecular Properties

• Compound Name: [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
• PubChem CID: 70064855
• Molecular Formula: C31H35Cl2N3O5
• Molecular Weight: 600.54 g/mol
• Exact Mass: 599.20
• IUPAC Name: [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
• SMILES: COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OC(=O)CNC(C)C)c2cc(Cl)ccc21.Cl
• InChI: InChI=1S/C31H34ClN3O5.ClH/c1-19(2)33-18-29(36)40-27-10-7-15-35(26-14-11-21(32)16-25(26)27)31(38)24-13-12-22(17-28(24)39-4)34-30(37)23-9-6-5-8-20(23)3;/h5-6,8-9,11-14,16-17,19,27,33H,7,10,15,18H2,1-4H3,(H,34,37);1H
• InChIKey: DZVZPUDJTFSYAU-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride?

The IUPAC name of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride (CID 70064855) is [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride.

What is the SMILES notation for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride?

The canonical SMILES for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OC(=O)CNC(C)C)c2cc(Cl)ccc21.Cl.

What is the InChIKey of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride?

The InChIKey is DZVZPUDJTFSYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5.ClH/c1-19(2)33-18-29(36)40-27-10-7-15-35(26-14-11-21(32)16-25(26)27)31(38)24-13-12-22(17-28(24)39-4)34-30(37)23-9-6-5-8-20(23)3;/h5-6,8-9,11-14,16-17,19,27,33H,7,10,15,18H2,1-4H3,(H,34,37);1H.

What are the key properties of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride?

[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride has a molecular weight of 600.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride is sourced from PubChem (CID 70064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).