1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

C24H22FN3O2 — CID 171389452

IUPAC1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3cccc4cccnc34)[C@@H](c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C24H22FN3O2/c1-15(29)27-12-18-13-28(23(21(18)14-27)17-6-2-8-19(25)11-17)24(30)20-9-3-5-16-7-4-10-26-22(16)20/h2-11,18,21,23H,12-14H2,1H3/t18-,21-,23-/m0/s1
InChIKeyQPAAKKUDLUMJDS-HARLFGEKSA-N
MW403.46 g/mol
LogP3.67
Rot. Bonds2

About 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 171389452) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID171389452
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3cccc4cccnc34)[C@@H](c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C24H22FN3O2/c1-15(29)27-12-18-13-28(23(21(18)14-27)17-6-2-8-19(25)11-17)24(30)20-9-3-5-16-7-4-10-26-22(16)20/h2-11,18,21,23H,12-14H2,1H3/t18-,21-,23-/m0/s1
InChIKeyQPAAKKUDLUMJDS-HARLFGEKSA-N
XLogP3.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

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Related Compounds

1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166623550
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171388820
(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide
CID 124999705
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
CID 171329921
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
(6-fluoroquinolin-8-yl)-(3-methylazetidin-1-yl)methanone
CID 166218123
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484
(2,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone
CID 64979365
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 171389452) is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC(=O)N1C[C@H]2CN(C(=O)c3cccc4cccnc34)[C@@H](c3cccc(F)c3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is QPAAKKUDLUMJDS-HARLFGEKSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-15(29)27-12-18-13-28(23(21(18)14-27)17-6-2-8-19(25)11-17)24(30)20-9-3-5-16-7-4-10-26-22(16)20/h2-11,18,21,23H,12-14H2,1H3/t18-,21-,23-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 403.46 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 171389452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).