4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one

C21H16F3NO — CID 123756245

IUPAC4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one
SMILESCC1=C2C=C(CCNC2=O)Cc2c1cc(F)cc2-c1ccc(F)c(F)c1
InChIInChI=1S/C21H16F3NO/c1-11-15-9-14(22)10-17(13-2-3-19(23)20(24)8-13)18(15)7-12-4-5-25-21(26)16(11)6-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,25,26)
InChIKeyRWAWCXRCAZJYFR-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.55
Rot. Bonds1

About 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one

4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one (PubChem CID 123756245) has the molecular formula C21H16F3NO and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one
PubChem CID123756245
Molecular FormulaC21H16F3NO
Molecular Weight355.36 g/mol
Exact Mass355.12
IUPAC Name4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one
SMILESCC1=C2C=C(CCNC2=O)Cc2c1cc(F)cc2-c1ccc(F)c(F)c1
InChIInChI=1S/C21H16F3NO/c1-11-15-9-14(22)10-17(13-2-3-19(23)20(24)8-13)18(15)7-12-4-5-25-21(26)16(11)6-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,25,26)
InChIKeyRWAWCXRCAZJYFR-UHFFFAOYSA-N
XLogP4.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-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 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one?
The IUPAC name of 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one (CID 123756245) is 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one is CC1=C2C=C(CCNC2=O)Cc2c1cc(F)cc2-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one?
The InChIKey is RWAWCXRCAZJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO/c1-11-15-9-14(22)10-17(13-2-3-19(23)20(24)8-13)18(15)7-12-4-5-25-21(26)16(11)6-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,25,26).
What are the key properties of 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one?
4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one has a molecular weight of 355.36 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-fluoro-9-methyl-12-azatricyclo[8.4.1.03,8]pentadeca-1(15),3,5,7,9-pentaen-11-one is sourced from PubChem (CID 123756245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).