(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C23H19ClN4O4 — CID 92515639

IUPAC(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C=C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4/c24-15-6-8-16(9-7-15)27-20(29)18-11-10-17(12-19(18)21(27)30)28-23(32)26(22(31)25-28)13-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2,(H,25,31)/t17-,18-,19-/m1/s1
InChIKeyAFCVDCIHRMMUOC-GUDVDZBRSA-N
MW450.88 g/mol
LogP2.35
Rot. Bonds4

About (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 92515639) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID92515639
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C=C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4/c24-15-6-8-16(9-7-15)27-20(29)18-11-10-17(12-19(18)21(27)30)28-23(32)26(22(31)25-28)13-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2,(H,25,31)/t17-,18-,19-/m1/s1
InChIKeyAFCVDCIHRMMUOC-GUDVDZBRSA-N
XLogP2.35
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 92515639) is (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2C=C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AFCVDCIHRMMUOC-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c24-15-6-8-16(9-7-15)27-20(29)18-11-10-17(12-19(18)21(27)30)28-23(32)26(22(31)25-28)13-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2,(H,25,31)/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 450.88 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 92515639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).