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

C34H29FN8 — CID 3515202

IUPAC9-[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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccn1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C34H29FN8/c1-23-30-31(28-12-7-8-18-36-28)42-29-13-6-5-11-27(29)37-33(34(42)38-32(30)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-16-14-24(35)15-17-25/h2-18,31H,19-22H2,1H3
InChIKeyXTYQLCAAEZBGQQ-UHFFFAOYSA-N
MW568.66 g/mol
LogP6.22
Rot. Bonds3

About 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

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 (PubChem CID 3515202) has the molecular formula C34H29FN8 and a molecular weight of 568.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID3515202
Molecular FormulaC34H29FN8
Molecular Weight568.66 g/mol
Exact Mass568.25
IUPAC Name9-[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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccn1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21
InChIInChI=1S/C34H29FN8/c1-23-30-31(28-12-7-8-18-36-28)42-29-13-6-5-11-27(29)37-33(34(42)38-32(30)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-16-14-24(35)15-17-25/h2-18,31H,19-22H2,1H3
InChIKeyXTYQLCAAEZBGQQ-UHFFFAOYSA-N
XLogP6.22
TPSA65.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c2c1C(c1ccccn1)N1C(=N2)C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is XTYQLCAAEZBGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8/c1-23-30-31(28-12-7-8-18-36-28)42-29-13-6-5-11-27(29)37-33(34(42)38-32(30)43(39-23)26-9-3-2-4-10-26)41-21-19-40(20-22-41)25-16-14-24(35)15-17-25/h2-18,31H,19-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 568.66 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3515202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).