2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C18H19FN2O4 — CID 67295684

IUPAC2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCC(=O)N1CCC[C@@H]1Cn1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN2O4/c1-10-15(18(24)25)13-6-3-7-14(19)16(13)17(23)21(10)9-12-5-4-8-20(12)11(2)22/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyVCIWQNUCODBMEJ-GFCCVEGCSA-N
MW346.36 g/mol
LogP2.16
Rot. Bonds3

About 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 67295684) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID67295684
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCC(=O)N1CCC[C@@H]1Cn1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H19FN2O4/c1-10-15(18(24)25)13-6-3-7-14(19)16(13)17(23)21(10)9-12-5-4-8-20(12)11(2)22/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyVCIWQNUCODBMEJ-GFCCVEGCSA-N
XLogP2.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
CID 67295689
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
2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 89477251
N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
CID 67006392
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone
CID 95174940
1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
1-bicyclo[1.1.0]butanyl-[2-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 167806141
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 67295684) is 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is CC(=O)N1CCC[C@@H]1Cn1c(C)c(C(=O)O)c2cccc(F)c2c1=O.
What is the InChIKey of 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is VCIWQNUCODBMEJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-10-15(18(24)25)13-6-3-7-14(19)16(13)17(23)21(10)9-12-5-4-8-20(12)11(2)22/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67295684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).