3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole

C16H14ClFN4O — CID 58042915

IUPAC3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole
SMILES[C-]#[N+]c1cc(N2CC3CN(c4cc(F)ccc4Cl)CC3C2)no1
InChIInChI=1S/C16H14ClFN4O/c1-19-16-5-15(20-23-16)22-8-10-6-21(7-11(10)9-22)14-4-12(18)2-3-13(14)17/h2-5,10-11H,6-9H2
InChIKeyMZIAXDSFGSKZKS-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.59
Rot. Bonds2

About 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole

3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole (PubChem CID 58042915) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole
PubChem CID58042915
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC Name3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole
SMILES[C-]#[N+]c1cc(N2CC3CN(c4cc(F)ccc4Cl)CC3C2)no1
InChIInChI=1S/C16H14ClFN4O/c1-19-16-5-15(20-23-16)22-8-10-6-21(7-11(10)9-22)14-4-12(18)2-3-13(14)17/h2-5,10-11H,6-9H2
InChIKeyMZIAXDSFGSKZKS-UHFFFAOYSA-N
XLogP3.59
TPSA36.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole with MolForge

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
CID 107531575
2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
CID 58042968
4-(2-chloro-5-fluorophenyl)piperazine-2,6-dione
CID 107531477
2-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 58042937
1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
CID 107531557
(1S,5R)-3-(4-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 142422250
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107531699
[1-(2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673991
1-(2-chloro-5-fluorophenyl)-5-methyltriazol-4-amine
CID 107531705
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115
1-(2-chloro-5-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione
CID 107531619

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole?
The IUPAC name of 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole (CID 58042915) is 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole.
What is the SMILES notation for 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole?
The canonical SMILES for 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole is [C-]#[N+]c1cc(N2CC3CN(c4cc(F)ccc4Cl)CC3C2)no1.
What is the InChIKey of 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole?
The InChIKey is MZIAXDSFGSKZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-19-16-5-15(20-23-16)22-8-10-6-21(7-11(10)9-22)14-4-12(18)2-3-13(14)17/h2-5,10-11H,6-9H2.
What are the key properties of 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole?
3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole has a molecular weight of 332.77 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole is sourced from PubChem (CID 58042915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).