1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide

C18H20FN3O4 — CID 166972423

IUPAC1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide
SMILESCCC1CC(=O)NC1COc1nccc2cc(C(N)=O)c(OC)c(F)c12
InChIInChI=1S/C18H20FN3O4/c1-3-9-7-13(23)22-12(9)8-26-18-14-10(4-5-21-18)6-11(17(20)24)16(25-2)15(14)19/h4-6,9,12H,3,7-8H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyWOLAYXHNEYUWRD-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.77
Rot. Bonds6

About 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide

1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166972423) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide
PubChem CID166972423
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide
SMILESCCC1CC(=O)NC1COc1nccc2cc(C(N)=O)c(OC)c(F)c12
InChIInChI=1S/C18H20FN3O4/c1-3-9-7-13(23)22-12(9)8-26-18-14-10(4-5-21-18)6-11(17(20)24)16(25-2)15(14)19/h4-6,9,12H,3,7-8H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyWOLAYXHNEYUWRD-UHFFFAOYSA-N
XLogP1.77
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 139472480
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-[[(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
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-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
1-[[6-(difluoromethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972396
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972491
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide (CID 166972423) is 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide is CCC1CC(=O)NC1COc1nccc2cc(C(N)=O)c(OC)c(F)c12.
What is the InChIKey of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is WOLAYXHNEYUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-3-9-7-13(23)22-12(9)8-26-18-14-10(4-5-21-18)6-11(17(20)24)16(25-2)15(14)19/h4-6,9,12H,3,7-8H2,1-2H3,(H2,20,24)(H,22,23).
What are the key properties of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide?
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 361.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).