4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C31H34ClN3O6 — CID 175709549

About 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 175709549) has the molecular formula C31H34ClN3O6 and a molecular weight of 580.08 g/mol. Its IUPAC name is 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 175709549
• Molecular Formula: C31H34ClN3O6
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.21
• IUPAC Name: 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: COc1ccc(CN2C(=O)c3ccc(Cl)cc3N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c3ccccc32)cc1
• InChI: InChI=1S/C31H34ClN3O6/c1-31(2,3)41-30(39)34(29(37)38)18-8-7-17-33-25-9-5-6-10-26(25)35(20-21-11-14-23(40-4)15-12-21)28(36)24-16-13-22(32)19-27(24)33/h5-6,9-16,19H,7-8,17-18,20H2,1-4H3,(H,37,38)
• InChIKey: WUXNAQMCZXAORV-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 175709549) is 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1ccc(CN2C(=O)c3ccc(Cl)cc3N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c3ccccc32)cc1.

What is the InChIKey of 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is WUXNAQMCZXAORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6/c1-31(2,3)41-30(39)34(29(37)38)18-8-7-17-33-25-9-5-6-10-26(25)35(20-21-11-14-23(40-4)15-12-21)28(36)24-16-13-22(32)19-27(24)33/h5-6,9-16,19H,7-8,17-18,20H2,1-4H3,(H,37,38).

What are the key properties of 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 580.08 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 175709549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).