(3aS,4R,7S,7aR)-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 51428329

IUPAC(3aS,4R,7S,7aR)-2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ncn(Cc3cccc(F)c3)n1)[C@H]1CC[C@@H]2O1
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/t11-,12+,13-,14+
InChIKeyKRGONKNMLGXJML-KPWCQOOUSA-N
MW342.33 g/mol
LogP1.13
Rot. Bonds3

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

(3aS,4R,7S,7aR)-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 51428329) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-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 Name(3aS,4R,7S,7aR)-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 CID51428329
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name(3aS,4R,7S,7aR)-2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ncn(Cc3cccc(F)c3)n1)[C@H]1CC[C@@H]2O1
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/t11-,12+,13-,14+
InChIKeyKRGONKNMLGXJML-KPWCQOOUSA-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 (3aS,4R,7S,7aR)-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 (3aS,4R,7S,7aR)-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 51428329) is (3aS,4R,7S,7aR)-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 (3aS,4R,7S,7aR)-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 (3aS,4R,7S,7aR)-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=C1[C@@H]2[C@H](C(=O)N1c1ncn(Cc3cccc(F)c3)n1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-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-KPWCQOOUSA-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/t11-,12+,13-,14+.
What are the key properties of (3aS,4R,7S,7aR)-2-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-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 (3aS,4R,7S,7aR)-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 51428329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).