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

C30H29ClN2O7 — CID 58214882

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

methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate (PubChem CID 58214882) has the molecular formula C30H29ClN2O7 and a molecular weight of 565.02 g/mol. Its IUPAC name is methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
• PubChem CID: 58214882
• Molecular Formula: C30H29ClN2O7
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.17
• IUPAC Name: methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
• SMILES: COC(=O)COC(=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H29ClN2O7/c1-18-7-4-5-8-22(18)28(35)32-21-11-12-23(19(2)15-21)29(36)33-14-6-9-26(24-16-20(31)10-13-25(24)33)40-30(37)39-17-27(34)38-3/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,35)
• InChIKey: LWBNIIYXNTUTSD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate (CID 58214882) is methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate.

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

The canonical SMILES for methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate is COC(=O)COC(=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.

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

The InChIKey is LWBNIIYXNTUTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O7/c1-18-7-4-5-8-22(18)28(35)32-21-11-12-23(19(2)15-21)29(36)33-14-6-9-26(24-16-20(31)10-13-25(24)33)40-30(37)39-17-27(34)38-3/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,35).

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

methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate has a molecular weight of 565.02 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate is sourced from PubChem (CID 58214882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).