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

C18H14F2N4O3 — CID 154993957

IUPAC5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
SMILESO=C1N=Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc21
InChIInChI=1S/C18H14F2N4O3/c19-18(20)3-4-23(8-18)17(26)13-6-14-15(22-13)24(9-27-14)11-1-2-12-10(5-11)7-21-16(12)25/h1-2,5-7,22H,3-4,8-9H2
InChIKeyCBGNVCHHICTQNH-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.56
Rot. Bonds2

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

5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one (PubChem CID 154993957) has the molecular formula C18H14F2N4O3 and a molecular weight of 372.33 g/mol. Its IUPAC name is 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one.

Molecular Properties

Compound Name5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
PubChem CID154993957
Molecular FormulaC18H14F2N4O3
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
SMILESO=C1N=Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc21
InChIInChI=1S/C18H14F2N4O3/c19-18(20)3-4-23(8-18)17(26)13-6-14-15(22-13)24(9-27-14)11-1-2-12-10(5-11)7-21-16(12)25/h1-2,5-7,22H,3-4,8-9H2
InChIKeyCBGNVCHHICTQNH-UHFFFAOYSA-N
XLogP2.56
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
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
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
4-[5-(4,4-Difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
CID 154994515
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
[3-(3-Fluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995084
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]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]isoindol-1-one (CID 154993957) is 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]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]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]isoindol-1-one is O=C1N=Cc2cc(N3COc4cc(C(=O)N5CCC(F)(F)C5)[nH]c43)ccc21.
What is the InChIKey of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one?
The InChIKey is CBGNVCHHICTQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3/c19-18(20)3-4-23(8-18)17(26)13-6-14-15(22-13)24(9-27-14)11-1-2-12-10(5-11)7-21-16(12)25/h1-2,5-7,22H,3-4,8-9H2.
What are the key properties of 5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one?
5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one has a molecular weight of 372.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]isoindol-1-one is sourced from PubChem (CID 154993957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).