8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one

C18H18FNO2 — CID 144810855

IUPAC8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one
SMILESCOC1=CCC(C)C=C1n1c(C)cc2cccc(F)c2c1=O
InChIInChI=1S/C18H18FNO2/c1-11-7-8-16(22-3)15(9-11)20-12(2)10-13-5-4-6-14(19)17(13)18(20)21/h4-6,8-11H,7H2,1-3H3
InChIKeyBAKDYGFMZLFBPE-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.86
Rot. Bonds2

About 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one

8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one (PubChem CID 144810855) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one
PubChem CID144810855
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one
SMILESCOC1=CCC(C)C=C1n1c(C)cc2cccc(F)c2c1=O
InChIInChI=1S/C18H18FNO2/c1-11-7-8-16(22-3)15(9-11)20-12(2)10-13-5-4-6-14(19)17(13)18(20)21/h4-6,8-11H,7H2,1-3H3
InChIKeyBAKDYGFMZLFBPE-UHFFFAOYSA-N
XLogP3.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one?
The IUPAC name of 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one (CID 144810855) is 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one.
What is the SMILES notation for 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one?
The canonical SMILES for 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one is COC1=CCC(C)C=C1n1c(C)cc2cccc(F)c2c1=O.
What is the InChIKey of 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one?
The InChIKey is BAKDYGFMZLFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-11-7-8-16(22-3)15(9-11)20-12(2)10-13-5-4-6-14(19)17(13)18(20)21/h4-6,8-11H,7H2,1-3H3.
What are the key properties of 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one?
8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one has a molecular weight of 299.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)-3-methylisoquinolin-1-one is sourced from PubChem (CID 144810855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).