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

C24H28ClN3O5 — CID 175709578

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

4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 175709578) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 175709578
• Molecular Formula: C24H28ClN3O5
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.17
• IUPAC Name: 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CN1C(=O)c2ccccc2N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c2cc(Cl)ccc21
• InChI: InChI=1S/C24H28ClN3O5/c1-24(2,3)33-23(32)28(22(30)31)14-8-7-13-27-18-10-6-5-9-17(18)21(29)26(4)19-12-11-16(25)15-20(19)27/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31)
• InChIKey: YWUDWADZRRQFSZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 175709578) is 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

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

The canonical SMILES for 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CN1C(=O)c2ccccc2N(CCCCN(C(=O)O)C(=O)OC(C)(C)C)c2cc(Cl)ccc21.

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

The InChIKey is YWUDWADZRRQFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-24(2,3)33-23(32)28(22(30)31)14-8-7-13-27-18-10-6-5-9-17(18)21(29)26(4)19-12-11-16(25)15-20(19)27/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,30,31).

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

4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 473.96 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 175709578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).