9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 3610168

IUPAC9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1[N+](=O)[O-])N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C35H29FN8O2/c1-23-31-32(27-11-5-7-13-29(27)44(45)46)42-30-14-8-6-12-28(30)37-34(35(42)38-33(31)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-17-15-24(36)16-18-25/h2-18,32H,19-22H2,1H3
InChIKeyOTXVKVYOYPLEHG-UHFFFAOYSA-N
MW612.67 g/mol
LogP6.73
Rot. Bonds4

About 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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

9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 3610168) has the molecular formula C35H29FN8O2 and a molecular weight of 612.67 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 Name9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 CID3610168
Molecular FormulaC35H29FN8O2
Molecular Weight612.67 g/mol
Exact Mass612.24
IUPAC Name9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1[N+](=O)[O-])N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C35H29FN8O2/c1-23-31-32(27-11-5-7-13-29(27)44(45)46)42-30-14-8-6-12-28(30)37-34(35(42)38-33(31)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-17-15-24(36)16-18-25/h2-18,32H,19-22H2,1H3
InChIKeyOTXVKVYOYPLEHG-UHFFFAOYSA-N
XLogP6.73
TPSA95.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 with MolForge

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Related Compounds

15-Methyl-17-(4-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 4409242
15-Methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-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 4118176
4-(4-Nitrophenyl)-3-methyl-1-phenyl-1,4-dihydropyrazolo[3,4-d]pyrimido[1,2-a]pyrimidine
CID 132277283
9-[4-(4-Fluorophenyl)piperazin-1-yl]-15-methyl-13-phenyl-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
CID 3515202
11-(4-fluorophenyl)-10-methyl-8-phenyl-N-(p-tolyl)-8,11-dihydropyrazolo[3',4':4,5]pyrimido[1,2-a]quinoxalin-6-amine
CID 4521806
3-(4-Fluoro-4-methylpiperidin-1-yl)-5-nitro-1-tritylindazole
CID 145531011
4-(4-fluoro-2-methylphenyl)-N,1,3-trimethyl-N-(2-nitrophenyl)pyrazol-5-amine
CID 166738530
(17S)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1578856
(17R)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1578858
(17S)-17-[4-(dimethylamino)phenyl]-15-methyl-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1615062
(17R)-17-[4-(dimethylamino)phenyl]-15-methyl-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1615063
N-[4-[[(17R)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
CID 1621907

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 3610168) is 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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)c2c1C(c1ccccc1[N+](=O)[O-])N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21.
What is the InChIKey of 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 OTXVKVYOYPLEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN8O2/c1-23-31-32(27-11-5-7-13-29(27)44(45)46)42-30-14-8-6-12-28(30)37-34(35(42)38-33(31)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-17-15-24(36)16-18-25/h2-18,32H,19-22H2,1H3.
What are the key properties of 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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?
9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 9-[4-(4-fluorophenyl)piperazin-1-yl]-15-methyl-17-(2-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 3610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).