1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one

C22H23FN2O2 — CID 11854219

IUPAC1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
SMILESCOc1cccc(C2CC(N3CCCC3=O)c3cc(F)cc4c3N2CC4)c1
InChIInChI=1S/C22H23FN2O2/c1-27-17-5-2-4-14(11-17)19-13-20(24-8-3-6-21(24)26)18-12-16(23)10-15-7-9-25(19)22(15)18/h2,4-5,10-12,19-20H,3,6-9,13H2,1H3
InChIKeyRVCXPFKESOKAMB-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.01
Rot. Bonds3

About 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one

1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one (PubChem CID 11854219) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
PubChem CID11854219
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
SMILESCOc1cccc(C2CC(N3CCCC3=O)c3cc(F)cc4c3N2CC4)c1
InChIInChI=1S/C22H23FN2O2/c1-27-17-5-2-4-14(11-17)19-13-20(24-8-3-6-21(24)26)18-12-16(23)10-15-7-9-25(19)22(15)18/h2,4-5,10-12,19-20H,3,6-9,13H2,1H3
InChIKeyRVCXPFKESOKAMB-UHFFFAOYSA-N
XLogP4.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-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 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one (CID 11854219) is 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one is COc1cccc(C2CC(N3CCCC3=O)c3cc(F)cc4c3N2CC4)c1.
What is the InChIKey of 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The InChIKey is RVCXPFKESOKAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-27-17-5-2-4-14(11-17)19-13-20(24-8-3-6-21(24)26)18-12-16(23)10-15-7-9-25(19)22(15)18/h2,4-5,10-12,19-20H,3,6-9,13H2,1H3.
What are the key properties of 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one has a molecular weight of 366.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-11-(3-methoxyphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 11854219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).