[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate

C35H34ClN3O9 — CID 46893417

About [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate (PubChem CID 46893417) has the molecular formula C35H34ClN3O9 and a molecular weight of 676.12 g/mol. Its IUPAC name is [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate
• PubChem CID: 46893417
• Molecular Formula: C35H34ClN3O9
• Molecular Weight: 676.12 g/mol
• Exact Mass: 675.20
• IUPAC Name: [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN(C)C(=O)OCc3oc(=O)oc3C)c3cc(Cl)ccc32)c(C)c1
• InChI: InChI=1S/C35H34ClN3O9/c1-20-8-5-6-9-25(20)32(41)37-24-12-13-26(21(2)16-24)33(42)39-15-7-10-29(27-17-23(36)11-14-28(27)39)47-31(40)18-38(4)34(43)45-19-30-22(3)46-35(44)48-30/h5-6,8-9,11-14,16-17,29H,7,10,15,18-19H2,1-4H3,(H,37,41)
• InChIKey: SKXQJXPEWPCYPT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 148.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.12
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate (CID 46893417) is [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate.

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

The canonical SMILES for [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN(C)C(=O)OCc3oc(=O)oc3C)c3cc(Cl)ccc32)c(C)c1.

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

The InChIKey is SKXQJXPEWPCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O9/c1-20-8-5-6-9-25(20)32(41)37-24-12-13-26(21(2)16-24)33(42)39-15-7-10-29(27-17-23(36)11-14-28(27)39)47-31(40)18-38(4)34(43)45-19-30-22(3)46-35(44)48-30/h5-6,8-9,11-14,16-17,29H,7,10,15,18-19H2,1-4H3,(H,37,41).

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

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate has a molecular weight of 676.12 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate is sourced from PubChem (CID 46893417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).