(11R,15S)-5-(benzylamino)-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

C30H28FN7O — CID 127027475

IUPAC(11R,15S)-5-(benzylamino)-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)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H28FN7O/c1-36-29(39)26-27(32-17-19-7-3-2-4-8-19)37(35-28(26)38-24-11-5-10-23(24)34-30(36)38)18-20-13-15-21(16-14-20)22-9-6-12-25(31)33-22/h2-4,6-9,12-16,23-24,32H,5,10-11,17-18H2,1H3/t23-,24+/m1/s1
InChIKeyRAOMHNKWWFBJME-RPWUZVMVSA-N
MW521.60 g/mol
LogP4.93
Rot. Bonds6

About (11R,15S)-5-(benzylamino)-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-(benzylamino)-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 127027475) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is (11R,15S)-5-(benzylamino)-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-(benzylamino)-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 CID127027475
Molecular FormulaC30H28FN7O
Molecular Weight521.60 g/mol
Exact Mass521.23
IUPAC Name(11R,15S)-5-(benzylamino)-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)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H28FN7O/c1-36-29(39)26-27(32-17-19-7-3-2-4-8-19)37(35-28(26)38-24-11-5-10-23(24)34-30(36)38)18-20-13-15-21(16-14-20)22-9-6-12-25(31)33-22/h2-4,6-9,12-16,23-24,32H,5,10-11,17-18H2,1H3/t23-,24+/m1/s1
InChIKeyRAOMHNKWWFBJME-RPWUZVMVSA-N
XLogP4.93
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.93
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-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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 127027475) is (11R,15S)-5-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-(benzylamino)-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 RAOMHNKWWFBJME-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H28FN7O/c1-36-29(39)26-27(32-17-19-7-3-2-4-8-19)37(35-28(26)38-24-11-5-10-23(24)34-30(36)38)18-20-13-15-21(16-14-20)22-9-6-12-25(31)33-22/h2-4,6-9,12-16,23-24,32H,5,10-11,17-18H2,1H3/t23-,24+/m1/s1.
What are the key properties of (11R,15S)-5-(benzylamino)-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-(benzylamino)-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 521.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-(benzylamino)-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 127027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).