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

C18H20FN3O4 — CID 118414353

IUPAC1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@H](F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H20FN3O4/c1-9(2)26-15-7-12-10(5-13(15)16(20)23)3-4-21-18(12)25-8-11-6-14(19)17(24)22-11/h3-5,7,9,11,14H,6,8H2,1-2H3,(H2,20,23)(H,22,24)/t11-,14-/m0/s1
InChIKeyLJSQXZZXHDYJEY-FZMZJTMJSA-N
MW361.37 g/mol
LogP1.73
Rot. Bonds6

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

1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414353) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414353
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@H](F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H20FN3O4/c1-9(2)26-15-7-12-10(5-13(15)16(20)23)3-4-21-18(12)25-8-11-6-14(19)17(24)22-11/h3-5,7,9,11,14H,6,8H2,1-2H3,(H2,20,23)(H,22,24)/t11-,14-/m0/s1
InChIKeyLJSQXZZXHDYJEY-FZMZJTMJSA-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-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414353) is 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3C[C@H](F)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is LJSQXZZXHDYJEY-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-9(2)26-15-7-12-10(5-13(15)16(20)23)3-4-21-18(12)25-8-11-6-14(19)17(24)22-11/h3-5,7,9,11,14H,6,8H2,1-2H3,(H2,20,23)(H,22,24)/t11-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-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-[[(2S,4S)-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).