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

C33H27FN6O — CID 2007330

IUPAC(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C33H27FN6O/c1-20-12-16-23(17-13-20)40-32-29(21(2)38-40)30(25-8-4-5-9-26(25)34)39-28-11-7-6-10-27(28)36-31(33(39)37-32)35-22-14-18-24(41-3)19-15-22/h4-19,30H,1-3H3,(H,35,36)/t30-/m1/s1
InChIKeyGYNLGEWRUMXJKN-SSEXGKCCSA-N
MW542.62 g/mol
LogP7.43
Rot. Bonds4

About (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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

(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 2007330) has the molecular formula C33H27FN6O and a molecular weight of 542.62 g/mol. Its IUPAC name is (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 Name(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 CID2007330
Molecular FormulaC33H27FN6O
Molecular Weight542.62 g/mol
Exact Mass542.22
IUPAC Name(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C33H27FN6O/c1-20-12-16-23(17-13-20)40-32-29(21(2)38-40)30(25-8-4-5-9-26(25)34)39-28-11-7-6-10-27(28)36-31(33(39)37-32)35-22-14-18-24(41-3)19-15-22/h4-19,30H,1-3H3,(H,35,36)/t30-/m1/s1
InChIKeyGYNLGEWRUMXJKN-SSEXGKCCSA-N
XLogP7.43
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 2007330) is (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)[C@H]3c2ccccc2F)cc1.
What is the InChIKey of (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 GYNLGEWRUMXJKN-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H27FN6O/c1-20-12-16-23(17-13-20)40-32-29(21(2)38-40)30(25-8-4-5-9-26(25)34)39-28-11-7-6-10-27(28)36-31(33(39)37-32)35-22-14-18-24(41-3)19-15-22/h4-19,30H,1-3H3,(H,35,36)/t30-/m1/s1.
What are the key properties of (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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?
(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 542.62 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-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 2007330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).