2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C31H25F3N4O6 — CID 69228132

About 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide

2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 69228132) has the molecular formula C31H25F3N4O6 and a molecular weight of 606.56 g/mol. Its IUPAC name is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 69228132
• Molecular Formula: C31H25F3N4O6
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.17
• IUPAC Name: 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
• SMILES: COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(OC(F)(F)F)cc4)cc2NC3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H25F3N4O6/c1-30(2,29(40)35-20-7-9-21(10-8-20)44-31(32,33)34)19-6-12-23-25(16-19)37-28(39)22-11-4-17(14-24(22)36-23)18-5-13-26(38(41)42)27(15-18)43-3/h4-16,36H,1-3H3,(H,35,40)(H,37,39)
• InChIKey: XHBNNJPWLXWHKW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 131.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
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 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?

The IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 69228132) is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

What is the SMILES notation for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?

The canonical SMILES for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide is COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(OC(F)(F)F)cc4)cc2NC3=O)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?

The InChIKey is XHBNNJPWLXWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O6/c1-30(2,29(40)35-20-7-9-21(10-8-20)44-31(32,33)34)19-6-12-23-25(16-19)37-28(39)22-11-4-17(14-24(22)36-23)18-5-13-26(38(41)42)27(15-18)43-3/h4-16,36H,1-3H3,(H,35,40)(H,37,39).

What are the key properties of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide?

2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 606.56 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 69228132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).