17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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

C32H25FN6 — CID 4521806

IUPAC17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25FN6/c1-20-12-18-24(19-13-20)34-30-32-36-31-28(21(2)37-39(31)25-8-4-3-5-9-25)29(22-14-16-23(33)17-15-22)38(32)27-11-7-6-10-26(27)35-30/h3-19,29H,1-2H3,(H,34,35)
InChIKeyZIJKWTRFYAQOPF-UHFFFAOYSA-N
MW512.59 g/mol
LogP7.42
Rot. Bonds3

About 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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

17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 (PubChem CID 4521806) has the molecular formula C32H25FN6 and a molecular weight of 512.59 g/mol. Its IUPAC name is 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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.

Molecular Properties

Compound Name17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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
PubChem CID4521806
Molecular FormulaC32H25FN6
Molecular Weight512.59 g/mol
Exact Mass512.21
IUPAC Name17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25FN6/c1-20-12-18-24(19-13-20)34-30-32-36-31-28(21(2)37-39(31)25-8-4-3-5-9-25)29(22-14-16-23(33)17-15-22)38(32)27-11-7-6-10-26(27)35-30/h3-19,29H,1-2H3,(H,34,35)
InChIKeyZIJKWTRFYAQOPF-UHFFFAOYSA-N
XLogP7.42
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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?
The IUPAC name of 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 4521806) is 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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.
What is the SMILES notation for 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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?
The canonical SMILES for 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(F)cc2)cc1.
What is the InChIKey of 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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?
The InChIKey is ZIJKWTRFYAQOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6/c1-20-12-18-24(19-13-20)34-30-32-36-31-28(21(2)37-39(31)25-8-4-3-5-9-25)29(22-14-16-23(33)17-15-22)38(32)27-11-7-6-10-26(27)35-30/h3-19,29H,1-2H3,(H,34,35).
What are the key properties of 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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?
17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 has a molecular weight of 512.59 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluorophenyl)-15-methyl-N-(4-methylphenyl)-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 is sourced from PubChem (CID 4521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).