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

C17H14ClFN4O3 — CID 51428321

IUPAC(3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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(Cc3ccc(F)cc3Cl)n1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H14ClFN4O3/c18-10-5-9(19)2-1-8(10)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12+,13-,14+
InChIKeyJORZABJWDMXJCT-KPWCQOOUSA-N
MW376.78 g/mol
LogP1.79
Rot. Bonds3

About (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51428321) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51428321
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name(3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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(Cc3ccc(F)cc3Cl)n1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H14ClFN4O3/c18-10-5-9(19)2-1-8(10)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12+,13-,14+
InChIKeyJORZABJWDMXJCT-KPWCQOOUSA-N
XLogP1.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51428321) is (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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-[(2-chloro-4-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-[(2-chloro-4-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(Cc3ccc(F)cc3Cl)n1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JORZABJWDMXJCT-KPWCQOOUSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c18-10-5-9(19)2-1-8(10)6-22-7-20-17(21-22)23-15(24)13-11-3-4-12(26-11)14(13)16(23)25/h1-2,5,7,11-14H,3-4,6H2/t11-,12+,13-,14+.
What are the key properties of (3aS,4R,7S,7aR)-2-[1-[(2-chloro-4-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-[(2-chloro-4-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 376.78 g/mol, XLogP of 1.79, 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-[(2-chloro-4-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 51428321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).