1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid

C16H9ClFNO2 — CID 67960991

IUPAC1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(-c3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C16H9ClFNO2/c17-11-3-4-12(14(18)8-11)15-13-7-10(16(20)21)2-1-9(13)5-6-19-15/h1-8H,(H,20,21)
InChIKeyUOOLZGSAMIVPMT-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.39
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid

1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid (PubChem CID 67960991) has the molecular formula C16H9ClFNO2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid
PubChem CID67960991
Molecular FormulaC16H9ClFNO2
Molecular Weight301.70 g/mol
Exact Mass301.03
IUPAC Name1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(-c3ccc(Cl)cc3F)c2c1
InChIInChI=1S/C16H9ClFNO2/c17-11-3-4-12(14(18)8-11)15-13-7-10(16(20)21)2-1-9(13)5-6-19-15/h1-8H,(H,20,21)
InChIKeyUOOLZGSAMIVPMT-UHFFFAOYSA-N
XLogP4.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid
CID 67960989
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
4-(7-chloroisoquinolin-1-yl)-3-fluoropyridine-2,6-diamine
CID 122443292
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
2-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802456
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
5-amino-2-chloro-6-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylic acid
CID 168887287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid (CID 67960991) is 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid is O=C(O)c1ccc2ccnc(-c3ccc(Cl)cc3F)c2c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid?
The InChIKey is UOOLZGSAMIVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO2/c17-11-3-4-12(14(18)8-11)15-13-7-10(16(20)21)2-1-9(13)5-6-19-15/h1-8H,(H,20,21).
What are the key properties of 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid?
1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 67960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).