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

C18H19F2N3O4 — CID 118414793

IUPAC1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H19F2N3O4/c1-9(2)27-14-6-12-10(5-13(14)15(21)24)3-4-22-16(12)26-8-11-7-18(19,20)17(25)23-11/h3-6,9,11H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t11-/m0/s1
InChIKeyFQIYJJQOVGCZSS-NSHDSACASA-N
MW379.36 g/mol
LogP2.02
Rot. Bonds6

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

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414793) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414793
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H19F2N3O4/c1-9(2)27-14-6-12-10(5-13(14)15(21)24)3-4-22-16(12)26-8-11-7-18(19,20)17(25)23-11/h3-6,9,11H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t11-/m0/s1
InChIKeyFQIYJJQOVGCZSS-NSHDSACASA-N
XLogP2.02
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414793) is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is FQIYJJQOVGCZSS-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-9(2)27-14-6-12-10(5-13(14)15(21)24)3-4-22-16(12)26-8-11-7-18(19,20)17(25)23-11/h3-6,9,11H,7-8H2,1-2H3,(H2,21,24)(H,23,25)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).