9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H26N4O3 — CID 17064140

About 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064140) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064140
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26N4O3/c1-30(2)19-13-11-17(12-14-19)18-15-23-26(25(32)16-18)27(20-7-3-6-10-24(20)31(33)34)29-22-9-5-4-8-21(22)28-23/h3-14,18,27-29H,15-16H2,1-2H3
• InChIKey: CIZAGJQLHDZDHM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064140) is 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is CIZAGJQLHDZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-30(2)19-13-11-17(12-14-19)18-15-23-26(25(32)16-18)27(20-7-3-6-10-24(20)31(33)34)29-22-9-5-4-8-21(22)28-23/h3-14,18,27-29H,15-16H2,1-2H3.

What are the key properties of 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(dimethylamino)phenyl]-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).