5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C9H7ClFNO — CID 169261169

IUPAC5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(Cl)ccc(F)c21
InChIInChI=1S/C9H7ClFNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKeyRSHNWDVKEXROHR-UHFFFAOYSA-N
MW199.61 g/mol
LogP1.76
Rot. Bonds

About 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 169261169) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID169261169
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(Cl)ccc(F)c21
InChIInChI=1S/C9H7ClFNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKeyRSHNWDVKEXROHR-UHFFFAOYSA-N
XLogP1.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 18672397
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826788
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541808
2-chloro-N-(1-propan-2-ylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 155522266
7-Fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 17792611
2-(5-chloro-2-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46871665
2-chloro-6-(3-chlorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890715
2-(3-chloro-2-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890972
2-(3-chloro-4-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890975
2-(2,5-dichlorophenyl)-6-fluoro-N-(piperidin-4-ylmethyl)benzamide
CID 46891022
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4R)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46891075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 169261169) is 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c(Cl)ccc(F)c21.
What is the InChIKey of 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RSHNWDVKEXROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 199.61 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 169261169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).