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

C24H22FN3O2 — CID 166618472

IUPAC1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3ccnc4ccccc34)C[C@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H22FN3O2/c1-15(29)28-13-17-12-27(14-21(17)23(28)16-5-4-6-18(25)11-16)24(30)20-9-10-26-22-8-3-2-7-19(20)22/h2-11,17,21,23H,12-14H2,1H3/t17-,21-,23-/m1/s1
InChIKeySTJYAZACFVPFKH-ODOSVJCGSA-N
MW403.46 g/mol
LogP3.67
Rot. Bonds2

About 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

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 (PubChem CID 166618472) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID166618472
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3ccnc4ccccc34)C[C@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H22FN3O2/c1-15(29)28-13-17-12-27(14-21(17)23(28)16-5-4-6-18(25)11-16)24(30)20-9-10-26-22-8-3-2-7-19(20)22/h2-11,17,21,23H,12-14H2,1H3/t17-,21-,23-/m1/s1
InChIKeySTJYAZACFVPFKH-ODOSVJCGSA-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-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@H]2CN(C(=O)c3ccnc4ccccc34)C[C@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is STJYAZACFVPFKH-ODOSVJCGSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-15(29)28-13-17-12-27(14-21(17)23(28)16-5-4-6-18(25)11-16)24(30)20-9-10-26-22-8-3-2-7-19(20)22/h2-11,17,21,23H,12-14H2,1H3/t17-,21-,23-/m1/s1.
What are the key properties of 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?
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 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-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 166618472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).