2-[(4-fluorophenyl)methyl]isoquinolin-1-one

C16H12FNO — CID 9354445

IUPAC2-[(4-fluorophenyl)methyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H12FNO/c17-14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)16(18)19/h1-10H,11H2
InChIKeyLBKCHCHTSRLQMS-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.19
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]isoquinolin-1-one

2-[(4-fluorophenyl)methyl]isoquinolin-1-one (PubChem CID 9354445) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]isoquinolin-1-one
PubChem CID9354445
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name2-[(4-fluorophenyl)methyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H12FNO/c17-14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)16(18)19/h1-10H,11H2
InChIKeyLBKCHCHTSRLQMS-UHFFFAOYSA-N
XLogP3.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]isoquinolin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]isoquinolin-1-one (CID 9354445) is 2-[(4-fluorophenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]isoquinolin-1-one is O=c1c2ccccc2ccn1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]isoquinolin-1-one?
The InChIKey is LBKCHCHTSRLQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO/c17-14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)16(18)19/h1-10H,11H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]isoquinolin-1-one?
2-[(4-fluorophenyl)methyl]isoquinolin-1-one has a molecular weight of 253.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 9354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).