1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone

C18H16F2O2 — CID 83985219

IUPAC1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(C)=O
InChIInChI=1S/C18H16F2O2/c1-10(21)18-14-6-5-13(22-2)7-11(14)3-4-12-8-16(19)17(20)9-15(12)18/h5-9,18H,3-4H2,1-2H3
InChIKeyOVROMGCYHQZMJI-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.79
Rot. Bonds2

About 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone

1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone (PubChem CID 83985219) has the molecular formula C18H16F2O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone.

Molecular Properties

Compound Name1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
PubChem CID83985219
Molecular FormulaC18H16F2O2
Molecular Weight302.32 g/mol
Exact Mass302.11
IUPAC Name1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(C)=O
InChIInChI=1S/C18H16F2O2/c1-10(21)18-14-6-5-13(22-2)7-11(14)3-4-12-8-16(19)17(20)9-15(12)18/h5-9,18H,3-4H2,1-2H3
InChIKeyOVROMGCYHQZMJI-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
CID 83985212
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211
propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985238
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
CID 83985225
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
methyl 2-amino-2-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetate
CID 83985245
propan-2-yl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985311
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 53493174
1-[1-(3,5-dimethoxyphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11210018

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone?
The IUPAC name of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone (CID 83985219) is 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone.
What is the SMILES notation for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone?
The canonical SMILES for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone is COc1ccc2c(c1)CCc1cc(F)c(F)cc1C2C(C)=O.
What is the InChIKey of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone?
The InChIKey is OVROMGCYHQZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2/c1-10(21)18-14-6-5-13(22-2)7-11(14)3-4-12-8-16(19)17(20)9-15(12)18/h5-9,18H,3-4H2,1-2H3.
What are the key properties of 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone?
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone has a molecular weight of 302.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone is sourced from PubChem (CID 83985219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).