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

C26H28FN7O — CID 127027160

IUPAC(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCCCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C26H28FN7O/c1-3-14-28-23-22-24(34-20-8-4-7-19(20)30-26(34)32(2)25(22)35)31-33(23)15-16-10-12-17(13-11-16)18-6-5-9-21(27)29-18/h5-6,9-13,19-20,28H,3-4,7-8,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyUCYLIYHRIYBQSE-UXHICEINSA-N
MW473.56 g/mol
LogP4.14
Rot. Bonds6

About (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-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-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 127027160) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-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-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID127027160
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCCCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C26H28FN7O/c1-3-14-28-23-22-24(34-20-8-4-7-19(20)30-26(34)32(2)25(22)35)31-33(23)15-16-10-12-17(13-11-16)18-6-5-9-21(27)29-18/h5-6,9-13,19-20,28H,3-4,7-8,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyUCYLIYHRIYBQSE-UXHICEINSA-N
XLogP4.14
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.14
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-(propylamino)-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-(propylamino)-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-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 127027160) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-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-(propylamino)-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-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CCCNc1c2c(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-(propylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is UCYLIYHRIYBQSE-UXHICEINSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-3-14-28-23-22-24(34-20-8-4-7-19(20)30-26(34)32(2)25(22)35)31-33(23)15-16-10-12-17(13-11-16)18-6-5-9-21(27)29-18/h5-6,9-13,19-20,28H,3-4,7-8,14-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propylamino)-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-(propylamino)-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 473.56 g/mol, XLogP of 4.14, 6 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-(propylamino)-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 127027160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).