(17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C35H29FN8O2 — CID 97354257

About (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

(17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 97354257) has the molecular formula C35H29FN8O2 and a molecular weight of 612.67 g/mol. Its IUPAC name is (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

• Compound Name: (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
• PubChem CID: 97354257
• Molecular Formula: C35H29FN8O2
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.24
• IUPAC Name: (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
• InChI: InChI=1S/C35H29FN8O2/c1-23-31-32(24-11-15-28(16-12-24)44(45)46)42-30-10-6-5-9-29(30)37-34(35(42)38-33(31)43(39-23)27-7-3-2-4-8-27)41-21-19-40(20-22-41)26-17-13-25(36)14-18-26/h2-18,32H,19-22H2,1H3/t32-/m0/s1
• InChIKey: RPTKKVWNNHKNCV-YTTGMZPUSA-N
• XLogP: 6.73
• TPSA: 95.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?

The IUPAC name of (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 97354257) is (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

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

The canonical SMILES for (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21.

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

The InChIKey is RPTKKVWNNHKNCV-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H29FN8O2/c1-23-31-32(24-11-15-28(16-12-24)44(45)46)42-30-10-6-5-9-29(30)37-34(35(42)38-33(31)43(39-23)27-7-3-2-4-8-27)41-21-19-40(20-22-41)26-17-13-25(36)14-18-26/h2-18,32H,19-22H2,1H3/t32-/m0/s1.

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

(17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 612.67 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 97354257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).