[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate

C18H14N4O5 — CID 51378008

IUPAC[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H14N4O5/c1-9-15(20-22(19-9)10-5-3-2-4-6-10)18(25)27-21-16(23)13-11-7-8-12(26-11)14(13)17(21)24/h2-8,11-14H,1H3/t11-,12+,13-,14+
InChIKeyOTWOBXFZDAYTKV-KPWCQOOUSA-N
MW366.33 g/mol
LogP0.59
Rot. Bonds3

About [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate

[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 51378008) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID51378008
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H14N4O5/c1-9-15(20-22(19-9)10-5-3-2-4-6-10)18(25)27-21-16(23)13-11-7-8-12(26-11)14(13)17(21)24/h2-8,11-14H,1H3/t11-,12+,13-,14+
InChIKeyOTWOBXFZDAYTKV-KPWCQOOUSA-N
XLogP0.59
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 51378008) is [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate is Cc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is OTWOBXFZDAYTKV-KPWCQOOUSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-9-15(20-22(19-9)10-5-3-2-4-6-10)18(25)27-21-16(23)13-11-7-8-12(26-11)14(13)17(21)24/h2-8,11-14H,1H3/t11-,12+,13-,14+.
What are the key properties of [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate?
[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 366.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 51378008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).