N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide

C33H31N5O4 — CID 24877755

About N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide

N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide (PubChem CID 24877755) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide
• PubChem CID: 24877755
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide
• SMILES: CCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4ccccn4)cc3)c3ccc([N+](=O)[O-])cc3NC2=O)cc1CC
• InChI: InChI=1S/C33H31N5O4/c1-3-22-9-8-21(17-23(22)4-2)18-30-33(40)37-29-20-27(38(41)42)14-15-28(29)32(36-30)24-10-12-25(13-11-24)35-31(39)19-26-7-5-6-16-34-26/h5-17,20,30H,3-4,18-19H2,1-2H3,(H,35,39)(H,37,40)
• InChIKey: PNADEWDWDZVVHB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 126.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide (CID 24877755) is N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide is CCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4ccccn4)cc3)c3ccc([N+](=O)[O-])cc3NC2=O)cc1CC.

What is the InChIKey of N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide?

The InChIKey is PNADEWDWDZVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-3-22-9-8-21(17-23(22)4-2)18-30-33(40)37-29-20-27(38(41)42)14-15-28(29)32(36-30)24-10-12-25(13-11-24)35-31(39)19-26-7-5-6-16-34-26/h5-17,20,30H,3-4,18-19H2,1-2H3,(H,35,39)(H,37,40).

What are the key properties of N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide?

N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide has a molecular weight of 561.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3,4-diethylphenyl)methyl]-8-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 24877755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).