1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid

C17H17FN2O5 — CID 126622132

IUPAC1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(=O)O
InChIInChI=1S/C17H17FN2O5/c1-8-12(20-15(21)14(8)18)7-25-16-10-6-13(24-2)11(17(22)23)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H,20,21)(H,22,23)/t8-,12+,14-/m0/s1
InChIKeyYNUDDBKENMGMLI-PELMWDNLSA-N
MW348.33 g/mol
LogP1.79
Rot. Bonds5

About 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid

1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid (PubChem CID 126622132) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid
PubChem CID126622132
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(=O)O
InChIInChI=1S/C17H17FN2O5/c1-8-12(20-15(21)14(8)18)7-25-16-10-6-13(24-2)11(17(22)23)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H,20,21)(H,22,23)/t8-,12+,14-/m0/s1
InChIKeyYNUDDBKENMGMLI-PELMWDNLSA-N
XLogP1.79
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
7-methoxy-1-[[(2S,3S,4S)-4-methoxy-3-methyl-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414586
7-methoxy-1-[[(1S,2S,5R)-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414309
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972396
1-[[(1R,2S,5R,6R)-6-(2-fluoroethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 139462622
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
5-[2-[(2R,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]ethoxy]-3-methoxy-N-methyl-1,6-naphthyridine-2-carboxamide
CID 138705300
5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxy-1,6-naphthyridine-2-carboxamide
CID 126622174

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid?
The IUPAC name of 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid (CID 126622132) is 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid is COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(=O)O.
What is the InChIKey of 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid?
The InChIKey is YNUDDBKENMGMLI-PELMWDNLSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-8-12(20-15(21)14(8)18)7-25-16-10-6-13(24-2)11(17(22)23)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H,20,21)(H,22,23)/t8-,12+,14-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid?
1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxylic acid is sourced from PubChem (CID 126622132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).