7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C39H30FN7O4 — CID 157327908

About 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 157327908) has the molecular formula C39H30FN7O4 and a molecular weight of 679.71 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

• Compound Name: 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
• PubChem CID: 157327908
• Molecular Formula: C39H30FN7O4
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.23
• IUPAC Name: 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
• SMILES: Cc1cc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)ccc1F.N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2c(c1)cc1n2CCCNC1=O
• InChI: InChI=1S/C20H16FN3O.C19H14N4O3/c1-12-7-14(3-4-17(12)21)16-9-13(11-22)8-15-10-18-20(25)23-5-2-6-24(18)19(15)16;20-11-12-8-14-10-17-19(24)21-6-1-7-22(17)18(14)16(9-12)13-2-4-15(5-3-13)23(25)26/h3-4,7-10H,2,5-6H2,1H3,(H,23,25);2-5,8-10H,1,6-7H2,(H,21,24)
• InChIKey: BEYHILSOHBBVPZ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 158.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The IUPAC name of 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 157327908) is 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

What is the SMILES notation for 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The canonical SMILES for 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is Cc1cc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)ccc1F.N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2c(c1)cc1n2CCCNC1=O.

What is the InChIKey of 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The InChIKey is BEYHILSOHBBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O.C19H14N4O3/c1-12-7-14(3-4-17(12)21)16-9-13(11-22)8-15-10-18-20(25)23-5-2-6-24(18)19(15)16;20-11-12-8-14-10-17-19(24)21-6-1-7-22(17)18(14)16(9-12)13-2-4-15(5-3-13)23(25)26/h3-4,7-10H,2,5-6H2,1H3,(H,23,25);2-5,8-10H,1,6-7H2,(H,21,24).

What are the key properties of 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 679.71 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 157327908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).