1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H19F2N3O4 — CID 118414249

IUPAC1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CCF)nccc2cc1C(N)=O
InChIInChI=1S/C18H19F2N3O4/c1-26-14-7-11-9(6-12(14)16(21)24)3-5-22-18(11)27-8-13-10(2-4-19)15(20)17(25)23-13/h3,5-7,10,13,15H,2,4,8H2,1H3,(H2,21,24)(H,23,25)/t10-,13+,15-/m0/s1
InChIKeyGJQPRSMDPCTEMC-ZBINZKHDSA-N
MW379.36 g/mol
LogP1.53
Rot. Bonds7

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

1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118414249) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118414249
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CCF)nccc2cc1C(N)=O
InChIInChI=1S/C18H19F2N3O4/c1-26-14-7-11-9(6-12(14)16(21)24)3-5-22-18(11)27-8-13-10(2-4-19)15(20)17(25)23-13/h3,5-7,10,13,15H,2,4,8H2,1H3,(H2,21,24)(H,23,25)/t10-,13+,15-/m0/s1
InChIKeyGJQPRSMDPCTEMC-ZBINZKHDSA-N
XLogP1.53
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-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,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118414249) is 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CCF)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is GJQPRSMDPCTEMC-ZBINZKHDSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-26-14-7-11-9(6-12(14)16(21)24)3-5-22-18(11)27-8-13-10(2-4-19)15(20)17(25)23-13/h3,5-7,10,13,15H,2,4,8H2,1H3,(H2,21,24)(H,23,25)/t10-,13+,15-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-4-fluoro-3-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 1.53, 7 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-(2-fluoroethyl)-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).