(11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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

C28H30FN7O — CID 127027162

IUPAC(11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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(-c4cccc(F)n4)cc3)c2NC2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H30FN7O/c1-34-27(37)24-25(30-19-6-2-3-7-19)35(33-26(24)36-22-10-4-9-21(22)32-28(34)36)16-17-12-14-18(15-13-17)20-8-5-11-23(29)31-20/h5,8,11-15,19,21-22,30H,2-4,6-7,9-10,16H2,1H3/t21-,22+/m1/s1
InChIKeyQJQYBZVMIOMBFK-YADHBBJMSA-N
MW499.59 g/mol
LogP4.67
Rot. Bonds5

About (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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 127027162) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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 CID127027162
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name(11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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(-c4cccc(F)n4)cc3)c2NC2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H30FN7O/c1-34-27(37)24-25(30-19-6-2-3-7-19)35(33-26(24)36-22-10-4-9-21(22)32-28(34)36)16-17-12-14-18(15-13-17)20-8-5-11-23(29)31-20/h5,8,11-15,19,21-22,30H,2-4,6-7,9-10,16H2,1H3/t21-,22+/m1/s1
InChIKeyQJQYBZVMIOMBFK-YADHBBJMSA-N
XLogP4.67
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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 127027162) is (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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(-c4cccc(F)n4)cc3)c2NC2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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 QJQYBZVMIOMBFK-YADHBBJMSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-34-27(37)24-25(30-19-6-2-3-7-19)35(33-26(24)36-22-10-4-9-21(22)32-28(34)36)16-17-12-14-18(15-13-17)20-8-5-11-23(29)31-20/h5,8,11-15,19,21-22,30H,2-4,6-7,9-10,16H2,1H3/t21-,22+/m1/s1.
What are the key properties of (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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-(cyclopentylamino)-4-[[4-(6-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 499.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-(cyclopentylamino)-4-[[4-(6-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 127027162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).