1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H19F2N3O5 — CID 118414736

IUPAC1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1(F)F
InChIInChI=1S/C18H19F2N3O5/c1-26-7-12-13(23-17(25)18(12,19)20)8-28-16-10-6-14(27-2)11(15(21)24)5-9(10)3-4-22-16/h3-6,12-13H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t12-,13+/m0/s1
InChIKeyDPLSVKKFWKZSCR-QWHCGFSZSA-N
MW395.36 g/mol
LogP1.12
Rot. Bonds7

About 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118414736) has the molecular formula C18H19F2N3O5 and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118414736
Molecular FormulaC18H19F2N3O5
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1(F)F
InChIInChI=1S/C18H19F2N3O5/c1-26-7-12-13(23-17(25)18(12,19)20)8-28-16-10-6-14(27-2)11(15(21)24)5-9(10)3-4-22-16/h3-6,12-13H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t12-,13+/m0/s1
InChIKeyDPLSVKKFWKZSCR-QWHCGFSZSA-N
XLogP1.12
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118414736) is 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1(F)F.
What is the InChIKey of 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is DPLSVKKFWKZSCR-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19F2N3O5/c1-26-7-12-13(23-17(25)18(12,19)20)8-28-16-10-6-14(27-2)11(15(21)24)5-9(10)3-4-22-16/h3-6,12-13H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t12-,13+/m0/s1.
What are the key properties of 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-4,4-difluoro-3-(methoxymethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).