6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

C23H19FN2OS — CID 58255674

IUPAC6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESCOc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=S)CC4)c2)cc1F
InChIInChI=1S/C23H19FN2OS/c1-27-21-4-2-14(11-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(28)26-7-6-16(9-17)23(15)26/h2,4,8-13H,3,5-7H2,1H3
InChIKeyPMEQOPYMYNWIBA-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.20
Rot. Bonds3

About 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (PubChem CID 58255674) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

Molecular Properties

Compound Name6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
PubChem CID58255674
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESCOc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=S)CC4)c2)cc1F
InChIInChI=1S/C23H19FN2OS/c1-27-21-4-2-14(11-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(28)26-7-6-16(9-17)23(15)26/h2,4,8-13H,3,5-7H2,1H3
InChIKeyPMEQOPYMYNWIBA-UHFFFAOYSA-N
XLogP5.20
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The IUPAC name of 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (CID 58255674) is 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.
What is the SMILES notation for 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The canonical SMILES for 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is COc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=S)CC4)c2)cc1F.
What is the InChIKey of 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The InChIKey is PMEQOPYMYNWIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c1-27-21-4-2-14(11-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(28)26-7-6-16(9-17)23(15)26/h2,4,8-13H,3,5-7H2,1H3.
What are the key properties of 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione has a molecular weight of 390.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is sourced from PubChem (CID 58255674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).