1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

C19H22FN3O4 — CID 170055370

IUPAC1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@H]3NC(=O)[C@@H](C)C3CF)nccc2cc1C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-10-14(9-20)15(23-18(10)25)4-6-27-19-12-8-16(26-2)13(17(21)24)7-11(12)3-5-22-19/h3,5,7-8,10,14-15H,4,6,9H2,1-2H3,(H2,21,24)(H,23,25)/t10-,14?,15+/m0/s1
InChIKeyXPABGUNKUSUHAQ-KCVIPRPTSA-N
MW375.40 g/mol
LogP1.83
Rot. Bonds7

About 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 170055370) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID170055370
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@H]3NC(=O)[C@@H](C)C3CF)nccc2cc1C(N)=O
InChIInChI=1S/C19H22FN3O4/c1-10-14(9-20)15(23-18(10)25)4-6-27-19-12-8-16(26-2)13(17(21)24)7-11(12)3-5-22-19/h3,5,7-8,10,14-15H,4,6,9H2,1-2H3,(H2,21,24)(H,23,25)/t10-,14?,15+/m0/s1
InChIKeyXPABGUNKUSUHAQ-KCVIPRPTSA-N
XLogP1.83
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134214185
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
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-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134214227
7-methoxy-1-[[(2S,3S,4S)-4-methoxy-3-methyl-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414586
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
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-[[(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
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972396

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (CID 170055370) is 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OCC[C@H]3NC(=O)[C@@H](C)C3CF)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is XPABGUNKUSUHAQ-KCVIPRPTSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-10-14(9-20)15(23-18(10)25)4-6-27-19-12-8-16(26-2)13(17(21)24)7-11(12)3-5-22-19/h3,5,7-8,10,14-15H,4,6,9H2,1-2H3,(H2,21,24)(H,23,25)/t10-,14?,15+/m0/s1.
What are the key properties of 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170055370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).