6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one

C13H14FNO — CID 146498738

IUPAC6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one
SMILESCC(C)c1c2ccc(F)cc2cc(=O)n1C
InChIInChI=1S/C13H14FNO/c1-8(2)13-11-5-4-10(14)6-9(11)7-12(16)15(13)3/h4-8H,1-3H3
InChIKeyCFMDGDCSCBBSSH-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.80
Rot. Bonds1

About 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one

6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one (PubChem CID 146498738) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one
PubChem CID146498738
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one
SMILESCC(C)c1c2ccc(F)cc2cc(=O)n1C
InChIInChI=1S/C13H14FNO/c1-8(2)13-11-5-4-10(14)6-9(11)7-12(16)15(13)3/h4-8H,1-3H3
InChIKeyCFMDGDCSCBBSSH-UHFFFAOYSA-N
XLogP2.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one?
The IUPAC name of 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one (CID 146498738) is 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one?
The canonical SMILES for 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one is CC(C)c1c2ccc(F)cc2cc(=O)n1C.
What is the InChIKey of 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one?
The InChIKey is CFMDGDCSCBBSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-8(2)13-11-5-4-10(14)6-9(11)7-12(16)15(13)3/h4-8H,1-3H3.
What are the key properties of 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one?
6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one has a molecular weight of 219.26 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one is sourced from PubChem (CID 146498738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).