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

C24H24FN7O — CID 127027158

IUPAC(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C24H24FN7O/c1-26-21-20-22(32-18-7-3-6-17(18)28-24(32)30(2)23(20)33)29-31(21)13-14-9-11-15(12-10-14)16-5-4-8-19(25)27-16/h4-5,8-12,17-18,26H,3,6-7,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyDQFNGRAFDBVDLV-MSOLQXFVSA-N
MW445.50 g/mol
LogP3.36
Rot. Bonds4

About (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-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-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 127027158) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-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-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID127027158
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C24H24FN7O/c1-26-21-20-22(32-18-7-3-6-17(18)28-24(32)30(2)23(20)33)29-31(21)13-14-9-11-15(12-10-14)16-5-4-8-19(25)27-16/h4-5,8-12,17-18,26H,3,6-7,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyDQFNGRAFDBVDLV-MSOLQXFVSA-N
XLogP3.36
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-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-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 127027158) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-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-(methylamino)-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-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.
What is the InChIKey of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is DQFNGRAFDBVDLV-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-26-21-20-22(32-18-7-3-6-17(18)28-24(32)30(2)23(20)33)29-31(21)13-14-9-11-15(12-10-14)16-5-4-8-19(25)27-16/h4-5,8-12,17-18,26H,3,6-7,13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(methylamino)-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-(methylamino)-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 445.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(methylamino)-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 127027158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).