(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

C29H26FN7O — CID 42639960

IUPAC(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)34-36(27(25)37-24-9-5-8-23(24)33-29(35)37)17-18-10-12-19(13-11-18)22-15-14-20(30)16-31-22/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,32,34)/t23-,24+/m1/s1
InChIKeyCAOSAXAIDQHCJV-RPWUZVMVSA-N
MW507.57 g/mol
LogP5.06
Rot. Bonds5

About (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 42639960) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID42639960
Molecular FormulaC29H26FN7O
Molecular Weight507.57 g/mol
Exact Mass507.22
IUPAC Name(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)34-36(27(25)37-24-9-5-8-23(24)33-29(35)37)17-18-10-12-19(13-11-18)22-15-14-20(30)16-31-22/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,32,34)/t23-,24+/m1/s1
InChIKeyCAOSAXAIDQHCJV-RPWUZVMVSA-N
XLogP5.06
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one 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 (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 42639960) is (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is CAOSAXAIDQHCJV-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)34-36(27(25)37-24-9-5-8-23(24)33-29(35)37)17-18-10-12-19(13-11-18)22-15-14-20(30)16-31-22/h2-4,6-7,10-16,23-24H,5,8-9,17H2,1H3,(H,32,34)/t23-,24+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
(11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 507.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-3-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 42639960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).