17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 5199337

IUPAC17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2C3c2ccccc2F)cc1
InChIInChI=1S/C32H25FN6/c1-20-16-18-23(19-17-20)39-31-28(21(2)37-39)29(24-12-6-7-13-25(24)33)38-27-15-9-8-14-26(27)35-30(32(38)36-31)34-22-10-4-3-5-11-22/h3-19,29H,1-2H3,(H,34,35)
InChIKeyRAKXOKAUZZPPCC-UHFFFAOYSA-N
MW512.59 g/mol
LogP7.42
Rot. Bonds3

About 17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 5199337) has the molecular formula C32H25FN6 and a molecular weight of 512.59 g/mol. Its IUPAC name is 17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 CID5199337
Molecular FormulaC32H25FN6
Molecular Weight512.59 g/mol
Exact Mass512.21
IUPAC Name17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2C3c2ccccc2F)cc1
InChIInChI=1S/C32H25FN6/c1-20-16-18-23(19-17-20)39-31-28(21(2)37-39)29(24-12-6-7-13-25(24)33)38-27-15-9-8-14-26(27)35-30(32(38)36-31)34-22-10-4-3-5-11-22/h3-19,29H,1-2H3,(H,34,35)
InChIKeyRAKXOKAUZZPPCC-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 5199337) is 17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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(-n2nc(C)c3c2N=C2C(Nc4ccccc4)=Nc4ccccc4N2C3c2ccccc2F)cc1.
What is the InChIKey of 17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 RAKXOKAUZZPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6/c1-20-16-18-23(19-17-20)39-31-28(21(2)37-39)29(24-12-6-7-13-25(24)33)38-27-15-9-8-14-26(27)35-30(32(38)36-31)34-22-10-4-3-5-11-22/h3-19,29H,1-2H3,(H,34,35).
What are the key properties of 17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-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 5199337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).