2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

C17H14Cl2FNO2 — CID 166572584

IUPAC2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(CO)c(F)cc2CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2FNO2/c18-14-2-1-10(5-15(14)19)8-21-4-3-11-7-16(20)12(9-22)6-13(11)17(21)23/h1-2,5-7,22H,3-4,8-9H2
InChIKeyGPOLTFKSMFZZIA-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.82
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one

2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166572584) has the molecular formula C17H14Cl2FNO2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166572584
Molecular FormulaC17H14Cl2FNO2
Molecular Weight354.21 g/mol
Exact Mass353.04
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(CO)c(F)cc2CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2FNO2/c18-14-2-1-10(5-15(14)19)8-21-4-3-11-7-16(20)12(9-22)6-13(11)17(21)23/h1-2,5-7,22H,3-4,8-9H2
InChIKeyGPOLTFKSMFZZIA-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one (CID 166572584) is 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2cc(CO)c(F)cc2CCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GPOLTFKSMFZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2/c18-14-2-1-10(5-15(14)19)8-21-4-3-11-7-16(20)12(9-22)6-13(11)17(21)23/h1-2,5-7,22H,3-4,8-9H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one?
2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 354.21 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).