17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine

C31H24FN7O — CID 3680899

IUPAC17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine
SMILESCOc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2ccc(F)cc2)c1
InChIInChI=1S/C31H24FN7O/c1-19-27-28(20-13-15-21(32)16-14-20)38-25-11-4-3-10-24(25)35-29(34-22-8-7-9-23(18-22)40-2)31(38)36-30(27)39(37-19)26-12-5-6-17-33-26/h3-18,28H,1-2H3,(H,34,35)
InChIKeyQLQWNKVXLSALRA-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.52
Rot. Bonds4

About 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine

17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine (PubChem CID 3680899) has the molecular formula C31H24FN7O and a molecular weight of 529.58 g/mol. Its IUPAC name is 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine.

Molecular Properties

Compound Name17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine
PubChem CID3680899
Molecular FormulaC31H24FN7O
Molecular Weight529.58 g/mol
Exact Mass529.20
IUPAC Name17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine
SMILESCOc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2ccc(F)cc2)c1
InChIInChI=1S/C31H24FN7O/c1-19-27-28(20-13-15-21(32)16-14-20)38-25-11-4-3-10-24(25)35-29(34-22-8-7-9-23(18-22)40-2)31(38)36-30(27)39(37-19)26-12-5-6-17-33-26/h3-18,28H,1-2H3,(H,34,35)
InChIKeyQLQWNKVXLSALRA-UHFFFAOYSA-N
XLogP6.52
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine?
The IUPAC name of 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine (CID 3680899) is 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine.
What is the SMILES notation for 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine?
The canonical SMILES for 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine is COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2ccc(F)cc2)c1.
What is the InChIKey of 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine?
The InChIKey is QLQWNKVXLSALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN7O/c1-19-27-28(20-13-15-21(32)16-14-20)38-25-11-4-3-10-24(25)35-29(34-22-8-7-9-23(18-22)40-2)31(38)36-30(27)39(37-19)26-12-5-6-17-33-26/h3-18,28H,1-2H3,(H,34,35).
What are the key properties of 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine?
17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine has a molecular weight of 529.58 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluorophenyl)-N-(3-methoxyphenyl)-15-methyl-13-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-heptaen-9-amine is sourced from PubChem (CID 3680899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).