(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H17FN4O2 — CID 16654898

IUPAC(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H17FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h5-8,12-13H,1-4,9H2,(H,19,20,21)/t12-,13+
InChIKeyWZQUKUCVURUYOW-BETUJISGSA-N
MW328.35 g/mol
LogP2.21
Rot. Bonds3

About (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 16654898) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID16654898
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H17FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h5-8,12-13H,1-4,9H2,(H,19,20,21)/t12-,13+
InChIKeyWZQUKUCVURUYOW-BETUJISGSA-N
XLogP2.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 16654898) is (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WZQUKUCVURUYOW-BETUJISGSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h5-8,12-13H,1-4,9H2,(H,19,20,21)/t12-,13+.
What are the key properties of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 328.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 16654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).