7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one

C12H12FNO — CID 58333530

IUPAC7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one
SMILESCC(C)c1cc2c(cc1F)C(=O)N=CC2
InChIInChI=1S/C12H12FNO/c1-7(2)9-5-8-3-4-14-12(15)10(8)6-11(9)13/h4-7H,3H2,1-2H3
InChIKeyJBXAIDIHTYFUDR-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.72
Rot. Bonds1

About 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one

7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one (PubChem CID 58333530) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one
PubChem CID58333530
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one
SMILESCC(C)c1cc2c(cc1F)C(=O)N=CC2
InChIInChI=1S/C12H12FNO/c1-7(2)9-5-8-3-4-14-12(15)10(8)6-11(9)13/h4-7H,3H2,1-2H3
InChIKeyJBXAIDIHTYFUDR-UHFFFAOYSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one (CID 58333530) is 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one is CC(C)c1cc2c(cc1F)C(=O)N=CC2.
What is the InChIKey of 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one?
The InChIKey is JBXAIDIHTYFUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-7(2)9-5-8-3-4-14-12(15)10(8)6-11(9)13/h4-7H,3H2,1-2H3.
What are the key properties of 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one?
7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one has a molecular weight of 205.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one is sourced from PubChem (CID 58333530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).