8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid

C18H19FN2O4 — CID 67295689

IUPAC8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
SMILESCC(=O)[C@@H](C1CCCN1)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN2O4/c1-9-14(18(24)25)11-5-3-6-12(19)15(11)17(23)21(9)16(10(2)22)13-7-4-8-20-13/h3,5-6,13,16,20H,4,7-8H2,1-2H3,(H,24,25)/t13?,16-/m0/s1
InChIKeyCDQVYZBRZLYUAJ-VYIIXAMBSA-N
MW346.36 g/mol
LogP2.03
Rot. Bonds4

About 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid

8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid (PubChem CID 67295689) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
PubChem CID67295689
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
SMILESCC(=O)[C@@H](C1CCCN1)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN2O4/c1-9-14(18(24)25)11-5-3-6-12(19)15(11)17(23)21(9)16(10(2)22)13-7-4-8-20-13/h3,5-6,13,16,20H,4,7-8H2,1-2H3,(H,24,25)/t13?,16-/m0/s1
InChIKeyCDQVYZBRZLYUAJ-VYIIXAMBSA-N
XLogP2.03
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

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
8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69036954
2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69039917
(R)-(2,3-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 148871488
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
(2,6-difluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62274583
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid (CID 67295689) is 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid is CC(=O)[C@@H](C1CCCN1)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O.
What is the InChIKey of 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid?
The InChIKey is CDQVYZBRZLYUAJ-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-9-14(18(24)25)11-5-3-6-12(19)15(11)17(23)21(9)16(10(2)22)13-7-4-8-20-13/h3,5-6,13,16,20H,4,7-8H2,1-2H3,(H,24,25)/t13?,16-/m0/s1.
What are the key properties of 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid?
8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67295689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).