6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one

C16H14FNO — CID 70291894

IUPAC6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)CCNC3=O)ccc1F
InChIInChI=1S/C16H14FNO/c1-10-8-11(3-5-15(10)17)12-2-4-14-13(9-12)6-7-18-16(14)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyAHLKFFCKVBMMMR-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.09
Rot. Bonds1

About 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one

6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 70291894) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID70291894
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)CCNC3=O)ccc1F
InChIInChI=1S/C16H14FNO/c1-10-8-11(3-5-15(10)17)12-2-4-14-13(9-12)6-7-18-16(14)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyAHLKFFCKVBMMMR-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 70291894) is 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(-c2ccc3c(c2)CCNC3=O)ccc1F.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is AHLKFFCKVBMMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-10-8-11(3-5-15(10)17)12-2-4-14-13(9-12)6-7-18-16(14)19/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 255.29 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 70291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).