(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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

C34H30FN7 — CID 94484322

IUPAC(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C34H30FN7/c1-3-4-9-23-13-19-26(20-14-23)37-32-34-39-33-30(22(2)40-42(33)29-12-7-8-21-36-29)31(24-15-17-25(35)18-16-24)41(34)28-11-6-5-10-27(28)38-32/h5-8,10-21,31H,3-4,9H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyCMFVLLILFFSDEF-HKBQPEDESA-N
MW555.66 g/mol
LogP7.85
Rot. Bonds6

About (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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

(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 94484322) has the molecular formula C34H30FN7 and a molecular weight of 555.66 g/mol. Its IUPAC name is (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 Name(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 CID94484322
Molecular FormulaC34H30FN7
Molecular Weight555.66 g/mol
Exact Mass555.25
IUPAC Name(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C34H30FN7/c1-3-4-9-23-13-19-26(20-14-23)37-32-34-39-33-30(22(2)40-42(33)29-12-7-8-21-36-29)31(24-15-17-25(35)18-16-24)41(34)28-11-6-5-10-27(28)38-32/h5-8,10-21,31H,3-4,9H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyCMFVLLILFFSDEF-HKBQPEDESA-N
XLogP7.85
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 94484322) is (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 CMFVLLILFFSDEF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30FN7/c1-3-4-9-23-13-19-26(20-14-23)37-32-34-39-33-30(22(2)40-42(33)29-12-7-8-21-36-29)31(24-15-17-25(35)18-16-24)41(34)28-11-6-5-10-27(28)38-32/h5-8,10-21,31H,3-4,9H2,1-2H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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?
(17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 555.66 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-butylphenyl)-17-(4-fluorophenyl)-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 94484322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).