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

C29H26FN7O — CID 42640266

IUPAC(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cc(F)ccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)36(34-27(25)37-24-9-5-8-22(24)33-29(35)37)17-18-10-12-19(13-11-18)23-16-20(30)14-15-31-23/h2-4,6-7,10-16,22,24,32H,5,8-9,17H2,1H3/t22-,24+/m1/s1
InChIKeyPBNFUTYTYCXIQS-VWNXMTODSA-N
MW507.57 g/mol
LogP5.06
Rot. Bonds5

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

(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 42640266) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID42640266
Molecular FormulaC29H26FN7O
Molecular Weight507.57 g/mol
Exact Mass507.22
IUPAC Name(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cc(F)ccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)36(34-27(25)37-24-9-5-8-22(24)33-29(35)37)17-18-10-12-19(13-11-18)23-16-20(30)14-15-31-23/h2-4,6-7,10-16,22,24,32H,5,8-9,17H2,1H3/t22-,24+/m1/s1
InChIKeyPBNFUTYTYCXIQS-VWNXMTODSA-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-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 42640266) is (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cc(F)ccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is PBNFUTYTYCXIQS-VWNXMTODSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-35-28(38)25-26(32-21-6-3-2-4-7-21)36(34-27(25)37-24-9-5-8-22(24)33-29(35)37)17-18-10-12-19(13-11-18)23-16-20(30)14-15-31-23/h2-4,6-7,10-16,22,24,32H,5,8-9,17H2,1H3/t22-,24+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-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-4-[[4-(4-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 42640266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).