15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C25H18N6O3 — CID 3273364

About 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 3273364) has the molecular formula C25H18N6O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

• Compound Name: 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• PubChem CID: 3273364
• Molecular Formula: C25H18N6O3
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.14
• IUPAC Name: 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• SMILES: Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C25H18N6O3/c1-15-21-22(16-8-7-11-18(14-16)31(33)34)29-20-13-6-5-12-19(20)26-25(32)24(29)27-23(21)30(28-15)17-9-3-2-4-10-17/h2-14,22H,1H3,(H,26,32)
• InChIKey: UNPMOTMVOIBGCM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	4.68
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 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The IUPAC name of 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 3273364) is 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

What is the SMILES notation for 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The canonical SMILES for 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21.

What is the InChIKey of 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The InChIKey is UNPMOTMVOIBGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3/c1-15-21-22(16-8-7-11-18(14-16)31(33)34)29-20-13-6-5-12-19(20)26-25(32)24(29)27-23(21)30(28-15)17-9-3-2-4-10-17/h2-14,22H,1H3,(H,26,32).

What are the key properties of 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 450.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 3273364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).