1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C24H24FN3O — CID 170511285

IUPAC1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H24FN3O/c1-2-23(29)28-14-18-13-27(22-11-10-16-6-3-4-9-21(16)26-22)15-20(18)24(28)17-7-5-8-19(25)12-17/h3-12,18,20,24H,2,13-15H2,1H3/t18-,20-,24-/m0/s1
InChIKeyBQFZUJWTTASOCC-WXVUKLJWSA-N
MW389.47 g/mol
LogP4.42
Rot. Bonds3

About 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 170511285) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID170511285
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H24FN3O/c1-2-23(29)28-14-18-13-27(22-11-10-16-6-3-4-9-21(16)26-22)15-20(18)24(28)17-7-5-8-19(25)12-17/h3-12,18,20,24H,2,13-15H2,1H3/t18-,20-,24-/m0/s1
InChIKeyBQFZUJWTTASOCC-WXVUKLJWSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methyl-6-propylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170507696
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-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171913808
2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 170502917
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912590
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
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
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
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 171325777
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
1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 170511285) is 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1C[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is BQFZUJWTTASOCC-WXVUKLJWSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-2-23(29)28-14-18-13-27(22-11-10-16-6-3-4-9-21(16)26-22)15-20(18)24(28)17-7-5-8-19(25)12-17/h3-12,18,20,24H,2,13-15H2,1H3/t18-,20-,24-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 389.47 g/mol, XLogP of 4.42, 3 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)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 170511285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).