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

C28H25FN8O — CID 127027474

IUPAC(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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(-c4cccc(F)n4)cc3)c2Nc2ccncc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H25FN8O/c1-35-27(38)24-25(31-19-12-14-30-15-13-19)36(34-26(24)37-22-6-2-5-21(22)33-28(35)37)16-17-8-10-18(11-9-17)20-4-3-7-23(29)32-20/h3-4,7-15,21-22H,2,5-6,16H2,1H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyDDJSHBKEHPMIMN-YADHBBJMSA-N
MW508.56 g/mol
LogP4.45
Rot. Bonds5

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

(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 127027474) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID127027474
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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(-c4cccc(F)n4)cc3)c2Nc2ccncc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H25FN8O/c1-35-27(38)24-25(31-19-12-14-30-15-13-19)36(34-26(24)37-22-6-2-5-21(22)33-28(35)37)16-17-8-10-18(11-9-17)20-4-3-7-23(29)32-20/h3-4,7-15,21-22H,2,5-6,16H2,1H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyDDJSHBKEHPMIMN-YADHBBJMSA-N
XLogP4.45
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 127027474) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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(-c4cccc(F)n4)cc3)c2Nc2ccncc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is DDJSHBKEHPMIMN-YADHBBJMSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-35-27(38)24-25(31-19-12-14-30-15-13-19)36(34-26(24)37-22-6-2-5-21(22)33-28(35)37)16-17-8-10-18(11-9-17)20-4-3-7-23(29)32-20/h3-4,7-15,21-22H,2,5-6,16H2,1H3,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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 508.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pyridin-4-ylamino)-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 127027474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).