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

C17H18FN3O4 — CID 118414082

IUPAC1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3C[C@](C)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C17H18FN3O4/c1-17(18)7-10(21-16(17)23)8-25-15-11-6-13(24-2)12(14(19)22)5-9(11)3-4-20-15/h3-6,10H,7-8H2,1-2H3,(H2,19,22)(H,21,23)/t10-,17-/m0/s1
InChIKeyQHTMZRQSFYHYNT-BTDLBPIBSA-N
MW347.35 g/mol
LogP1.34
Rot. Bonds5

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

1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118414082) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118414082
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3C[C@](C)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C17H18FN3O4/c1-17(18)7-10(21-16(17)23)8-25-15-11-6-13(24-2)12(14(19)22)5-9(11)3-4-20-15/h3-6,10H,7-8H2,1-2H3,(H2,19,22)(H,21,23)/t10-,17-/m0/s1
InChIKeyQHTMZRQSFYHYNT-BTDLBPIBSA-N
XLogP1.34
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118414082) is 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3C[C@](C)(F)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is QHTMZRQSFYHYNT-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-17(18)7-10(21-16(17)23)8-25-15-11-6-13(24-2)12(14(19)22)5-9(11)3-4-20-15/h3-6,10H,7-8H2,1-2H3,(H2,19,22)(H,21,23)/t10-,17-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).