2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C18H12FN3O3 — CID 69036954

IUPAC2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12FN3O3/c1-9-14(17(24)25)10-5-4-6-11(19)15(10)16(23)22(9)18-20-12-7-2-3-8-13(12)21-18/h2-8H,1H3,(H,20,21)(H,24,25)
InChIKeyZXVDNFMWODUGTA-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.01
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 69036954) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID69036954
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12FN3O3/c1-9-14(17(24)25)10-5-4-6-11(19)15(10)16(23)22(9)18-20-12-7-2-3-8-13(12)21-18/h2-8H,1H3,(H,20,21)(H,24,25)
InChIKeyZXVDNFMWODUGTA-UHFFFAOYSA-N
XLogP3.01
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69039917
3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
CID 46397573
2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 89477251
2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67295684
3-fluoro-2-(4-oxo-3H-quinazolin-2-yl)benzoic acid
CID 168553324
8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
CID 67295689
lithium 5-fluoro-4-oxo-3-phenylquinazoline-2-carboxylate
CID 139035725
[1-(1H-benzimidazol-2-yl)-2-(2,3-difluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123648510
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)phthalazin-1-one
CID 4526396
2-(2-oxo-3H-benzimidazol-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 70143818

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 69036954) is 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is ZXVDNFMWODUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c1-9-14(17(24)25)10-5-4-6-11(19)15(10)16(23)22(9)18-20-12-7-2-3-8-13(12)21-18/h2-8H,1H3,(H,20,21)(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 337.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 69036954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).