5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C24H25FN6OS — CID 71114269

IUPAC5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h6-12H,5,13-14H2,1-4H3
InChIKeyWSKXIQFITDCMOE-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.28
Rot. Bonds5

About 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 71114269) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID71114269
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h6-12H,5,13-14H2,1-4H3
InChIKeyWSKXIQFITDCMOE-UHFFFAOYSA-N
XLogP4.28
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Launch Full Analysis

Related Compounds

Lenrispodun
CID 42639643
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 58456655
(11S,15R)-5-anilino-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 124655957
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(propan-2-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127026875
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(2-methylpropylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127026876
(11R,15S)-5-amino-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 127027157
(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
(11R,15S)-5-(dimethylamino)-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 127027159
(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
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-(pentan-2-ylamino)-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127027161
(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
(11R,15S)-5-(cyclohexylamino)-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 127027163

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 71114269) is 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.
What is the InChIKey of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is WSKXIQFITDCMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 464.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 71114269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).