5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C40H41N5O4 — CID 19055862

About 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055862) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055862
• Molecular Formula: C40H41N5O4
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.32
• IUPAC Name: 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C40H41N5O4/c1-40(2)25-33-37(35(46)26-40)39(30-17-19-31(20-18-30)45(48)49)44(34-16-10-9-15-32(34)41-33)27-36(47)42-21-23-43(24-22-42)38(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-20,38-39,41H,21-27H2,1-2H3
• InChIKey: XZISVSIUHAUIPJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055862) is 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is XZISVSIUHAUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O4/c1-40(2)25-33-37(35(46)26-40)39(30-17-19-31(20-18-30)45(48)49)44(34-16-10-9-15-32(34)41-33)27-36(47)42-21-23-43(24-22-42)38(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-20,38-39,41H,21-27H2,1-2H3.

What are the key properties of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 655.80 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).