[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone

C19H21N3O3 — CID 97246035

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)no1
InChIInChI=1S/C19H21N3O3/c1-13-20-18(21-25-13)12-24-17-8-4-7-14(9-17)19(23)22-10-15-5-2-3-6-16(15)11-22/h2-4,7-9,15-16H,5-6,10-12H2,1H3/t15-,16+
InChIKeyJIYGRIXKPMQFAQ-IYBDPMFKSA-N
MW339.40 g/mol
LogP3.00
Rot. Bonds4

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone (PubChem CID 97246035) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
PubChem CID97246035
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)no1
InChIInChI=1S/C19H21N3O3/c1-13-20-18(21-25-13)12-24-17-8-4-7-14(9-17)19(23)22-10-15-5-2-3-6-16(15)11-22/h2-4,7-9,15-16H,5-6,10-12H2,1H3/t15-,16+
InChIKeyJIYGRIXKPMQFAQ-IYBDPMFKSA-N
XLogP3.00
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone with MolForge

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Related Compounds

methyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 52618291
1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513103
3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126775856
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 46673348
4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]thiane-4-carboxylic acid
CID 120531064
(4-ethylphenyl)-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 55586338
4-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 138989744
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[[1-(2-methylpropyl)cyclopropyl]methyl]benzamide
CID 126792448
(4-benzylpiperidin-1-yl)-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 46516189
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644720
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55494322
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 16595051

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone (CID 97246035) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone is Cc1nc(COc2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)no1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The InChIKey is JIYGRIXKPMQFAQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-20-18(21-25-13)12-24-17-8-4-7-14(9-17)19(23)22-10-15-5-2-3-6-16(15)11-22/h2-4,7-9,15-16H,5-6,10-12H2,1H3/t15-,16+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone has a molecular weight of 339.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 97246035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).