(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H14ClN3O3 — CID 2540595

IUPAC(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m1/s1
InChIKeyLYOZMRJSBGHSDN-CHWSQXEVSA-N
MW343.77 g/mol
LogP2.84
Rot. Bonds3

About (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2540595) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2540595
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m1/s1
InChIKeyLYOZMRJSBGHSDN-CHWSQXEVSA-N
XLogP2.84
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4690885
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4881194
(2R,6R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
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(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium
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CID 3163340
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
ethyl (2Z)-2-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667822
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylazanium
CID 2497584
2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole
CID 43168675
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CID 8688023

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2540595) is (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LYOZMRJSBGHSDN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2540595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).