[1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate

C29H29ClFN3O4 — CID 70062665

About [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate

[1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate (PubChem CID 70062665) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
• PubChem CID: 70062665
• Molecular Formula: C29H29ClFN3O4
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.18
• IUPAC Name: [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN(C)C)c3cc(F)ccc32)c(Cl)c1
• InChI: InChI=1S/C29H29ClFN3O4/c1-18-7-4-5-8-21(18)28(36)32-20-11-12-22(24(30)16-20)29(37)34-14-6-9-26(38-27(35)17-33(2)3)23-15-19(31)10-13-25(23)34/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,36)
• InChIKey: YTFVYSAIKBHOCG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?

The IUPAC name of [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate (CID 70062665) is [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN(C)C)c3cc(F)ccc32)c(Cl)c1.

What is the InChIKey of [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?

The InChIKey is YTFVYSAIKBHOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-18-7-4-5-8-21(18)28(36)32-20-11-12-22(24(30)16-20)29(37)34-14-6-9-26(38-27(35)17-33(2)3)23-15-19(31)10-13-25(23)34/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,36).

What are the key properties of [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?

[1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate has a molecular weight of 538.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 70062665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).