1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H20FN3O4 — CID 166972613

IUPAC1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@]1(F)CC(COc2nccc3cc(C(N)=O)c(OC)cc23)NC1=O
InChIInChI=1S/C18H20FN3O4/c1-3-18(19)8-11(22-17(18)24)9-26-16-12-7-14(25-2)13(15(20)23)6-10(12)4-5-21-16/h4-7,11H,3,8-9H2,1-2H3,(H2,20,23)(H,22,24)/t11?,18-/m0/s1
InChIKeyHKSVMAFVZDOEGB-MCEAHNFKSA-N
MW361.37 g/mol
LogP1.73
Rot. Bonds6

About 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166972613) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID166972613
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@]1(F)CC(COc2nccc3cc(C(N)=O)c(OC)cc23)NC1=O
InChIInChI=1S/C18H20FN3O4/c1-3-18(19)8-11(22-17(18)24)9-26-16-12-7-14(25-2)13(15(20)23)6-10(12)4-5-21-16/h4-7,11H,3,8-9H2,1-2H3,(H2,20,23)(H,22,24)/t11?,18-/m0/s1
InChIKeyHKSVMAFVZDOEGB-MCEAHNFKSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166972613) is 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@]1(F)CC(COc2nccc3cc(C(N)=O)c(OC)cc23)NC1=O.
What is the InChIKey of 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is HKSVMAFVZDOEGB-MCEAHNFKSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-3-18(19)8-11(22-17(18)24)9-26-16-12-7-14(25-2)13(15(20)23)6-10(12)4-5-21-16/h4-7,11H,3,8-9H2,1-2H3,(H2,20,23)(H,22,24)/t11?,18-/m0/s1.
What are the key properties of 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 361.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).