5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one

C19H18F2N4O4 — CID 154994222

IUPAC5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one
SMILESCON1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc2C1=O
InChIInChI=1S/C19H18F2N4O4/c1-28-25-8-11-6-12(2-3-13(11)17(25)26)24-10-29-15-7-14(22-16(15)24)18(27)23-5-4-19(20,21)9-23/h2-3,6-7,22H,4-5,8-10H2,1H3
InChIKeyXSTZKYNDHYMGFP-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.50
Rot. Bonds3

About 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one

5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one (PubChem CID 154994222) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one
PubChem CID154994222
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one
SMILESCON1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc2C1=O
InChIInChI=1S/C19H18F2N4O4/c1-28-25-8-11-6-12(2-3-13(11)17(25)26)24-10-29-15-7-14(22-16(15)24)18(27)23-5-4-19(20,21)9-23/h2-3,6-7,22H,4-5,8-10H2,1H3
InChIKeyXSTZKYNDHYMGFP-UHFFFAOYSA-N
XLogP2.50
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one with MolForge

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Related Compounds

Tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993928
Tert-butyl 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993931
2-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-5-methyl-1,4-dihydropyrrolo[3,4-b]pyrrol-6-one
CID 154993947
5-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
CID 154993957
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-fluoro-N-methylbenzamide
CID 154993959
4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide
CID 154994026
2-ethoxy-5-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3H-isoindol-1-one
CID 154994225
6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
CID 154994346
4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde
CID 154994397
(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
CID 154994546
1-[4-[5-(3-Fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one
CID 154994682
pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
CID 154995097

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one?
The IUPAC name of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one (CID 154994222) is 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one is CON1Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc2C1=O.
What is the InChIKey of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one?
The InChIKey is XSTZKYNDHYMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-28-25-8-11-6-12(2-3-13(11)17(25)26)24-10-29-15-7-14(22-16(15)24)18(27)23-5-4-19(20,21)9-23/h2-3,6-7,22H,4-5,8-10H2,1H3.
What are the key properties of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one?
5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one has a molecular weight of 404.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 154994222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).