5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

C17H12Cl2FNO3 — CID 157035856

IUPAC5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C17H12Cl2FNO3/c18-13-7-12-11(15(19)14(13)17(23)24)4-5-21(16(12)22)8-9-2-1-3-10(20)6-9/h1-3,6-7H,4-5,8H2,(H,23,24)
InChIKeyXDBSYDFJLWCTJG-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.03
Rot. Bonds3

About 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (PubChem CID 157035856) has the molecular formula C17H12Cl2FNO3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
PubChem CID157035856
Molecular FormulaC17H12Cl2FNO3
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C17H12Cl2FNO3/c18-13-7-12-11(15(19)14(13)17(23)24)4-5-21(16(12)22)8-9-2-1-3-10(20)6-9/h1-3,6-7H,4-5,8H2,(H,23,24)
InChIKeyXDBSYDFJLWCTJG-UHFFFAOYSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The IUPAC name of 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (CID 157035856) is 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The canonical SMILES for 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is O=C(O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O.
What is the InChIKey of 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The InChIKey is XDBSYDFJLWCTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO3/c18-13-7-12-11(15(19)14(13)17(23)24)4-5-21(16(12)22)8-9-2-1-3-10(20)6-9/h1-3,6-7H,4-5,8H2,(H,23,24).
What are the key properties of 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid has a molecular weight of 368.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 157035856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).