2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C20H16Cl2FN3O2 — CID 130177069

IUPAC2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21
InChIInChI=1S/C20H16Cl2FN3O2/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10/h3-4,6-9,14,16-18H,1-2,5H2
InChIKeyRBXLINJFBXNDCD-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.85
Rot. Bonds2

About 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 130177069) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID130177069
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21
InChIInChI=1S/C20H16Cl2FN3O2/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10/h3-4,6-9,14,16-18H,1-2,5H2
InChIKeyRBXLINJFBXNDCD-UHFFFAOYSA-N
XLogP3.85
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid
CID 157458901
(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 41069239
4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 3445032
4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 5297569
(3aR,4S,8aR,8bS)-4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11898238
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124794263
(3aS,4R,8aR,8bS)-2-(3-chlorophenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99986543
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983625
(3aR,4S,8aS,8bS)-2-phenyl-4-quinolin-2-yl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11895084
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(3,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195376
(3S,3'aR,8'aR,8'bS)-2'-(3,5-dichlorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93043971
4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 3551564

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 130177069) is 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21.
What is the InChIKey of 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is RBXLINJFBXNDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10/h3-4,6-9,14,16-18H,1-2,5H2.
What are the key properties of 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 420.27 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 130177069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).