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

C25H25FN6OS — CID 71114599

IUPAC(11R,15S)-5-ethylsulfanyl-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
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C25H25FN6OS/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyHJLJTBLUYGEGCE-MOPGFXCFSA-N
MW476.58 g/mol
LogP4.43
Rot. Bonds5

About (11R,15S)-5-ethylsulfanyl-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-ethylsulfanyl-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 71114599) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is (11R,15S)-5-ethylsulfanyl-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-ethylsulfanyl-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 CID71114599
Molecular FormulaC25H25FN6OS
Molecular Weight476.58 g/mol
Exact Mass476.18
IUPAC Name(11R,15S)-5-ethylsulfanyl-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
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIInChI=1S/C25H25FN6OS/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m1/s1
InChIKeyHJLJTBLUYGEGCE-MOPGFXCFSA-N
XLogP4.43
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11R,15S)-5-ethylsulfanyl-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

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)-5-ethylsulfanyl-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-ethylsulfanyl-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 71114599) is (11R,15S)-5-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-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 CCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.
What is the InChIKey of (11R,15S)-5-ethylsulfanyl-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 HJLJTBLUYGEGCE-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H25FN6OS/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (11R,15S)-5-ethylsulfanyl-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-ethylsulfanyl-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 476.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-ethylsulfanyl-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 71114599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).