2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C17H15FN4O3 — CID 17023979

IUPAC2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C17H15FN4O3/c18-10-3-1-2-9(6-10)7-21-8-19-17(20-21)22-15(23)13-11-4-5-12(25-11)14(13)16(22)24/h1-3,6,8,11-14H,4-5,7H2
InChIKeyKRGONKNMLGXJML-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.13
Rot. Bonds3

About 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 17023979) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID17023979
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C17H15FN4O3/c18-10-3-1-2-9(6-10)7-21-8-19-17(20-21)22-15(23)13-11-4-5-12(25-11)14(13)16(22)24/h1-3,6,8,11-14H,4-5,7H2
InChIKeyKRGONKNMLGXJML-UHFFFAOYSA-N
XLogP1.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 17023979) is 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(O3)C2C(=O)N1c1ncn(Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KRGONKNMLGXJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-10-3-1-2-9(6-10)7-21-8-19-17(20-21)22-15(23)13-11-4-5-12(25-11)14(13)16(22)24/h1-3,6,8,11-14H,4-5,7H2.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 342.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 17023979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).