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

C23H19FN2O2 — CID 58255511

IUPAC6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)ccc1F
InChIInChI=1S/C23H19FN2O2/c1-28-21-11-14(2-4-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(27)26-7-6-16(9-17)23(15)26/h2,4,8-13H,3,5-7H2,1H3
InChIKeyINEWFPYALHFEFP-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.40
Rot. Bonds3

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

6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255511) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255511
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1cc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)ccc1F
InChIInChI=1S/C23H19FN2O2/c1-28-21-11-14(2-4-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(27)26-7-6-16(9-17)23(15)26/h2,4,8-13H,3,5-7H2,1H3
InChIKeyINEWFPYALHFEFP-UHFFFAOYSA-N
XLogP4.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255511) is 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1cc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)ccc1F.
What is the InChIKey of 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is INEWFPYALHFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-28-21-11-14(2-4-20(21)24)18-10-19(13-25-12-18)17-8-15-3-5-22(27)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-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 374.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).