[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H25Cl2N3O5 — CID 44551002

About [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 44551002) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 44551002
• Molecular Formula: C24H25Cl2N3O5
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.12
• IUPAC Name: [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C24H25Cl2N3O5/c1-24(2,3)34-23(32)27-12-6-9-19(30)33-22-21(31)28-18-11-10-14(25)13-16(18)20(29-22)15-7-4-5-8-17(15)26/h4-5,7-8,10-11,13,22H,6,9,12H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: ZXSAPBAYUYJSTL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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 [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 44551002) is [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O.

What is the InChIKey of [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is ZXSAPBAYUYJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-24(2,3)34-23(32)27-12-6-9-19(30)33-22-21(31)28-18-11-10-14(25)13-16(18)20(29-22)15-7-4-5-8-17(15)26/h4-5,7-8,10-11,13,22H,6,9,12H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 506.39 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 44551002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).