3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C21H19N3O4 — CID 42195492

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19N3O4/c25-20(24-10-9-14-3-1-2-4-16(14)12-24)8-7-19-22-23-21(28-19)15-5-6-17-18(11-15)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyQIHQEEIVOSXDID-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.98
Rot. Bonds4

About 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 42195492) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID42195492
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19N3O4/c25-20(24-10-9-14-3-1-2-4-16(14)12-24)8-7-19-22-23-21(28-19)15-5-6-17-18(11-15)27-13-26-17/h1-6,11H,7-10,12-13H2
InChIKeyQIHQEEIVOSXDID-UHFFFAOYSA-N
XLogP2.98
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 26397296
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 26404261
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111831617
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38031071
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyethyl)-N-propan-2-ylpropanamide
CID 42113274
4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 110333746

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 42195492) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is QIHQEEIVOSXDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(24-10-9-14-3-1-2-4-16(14)12-24)8-7-19-22-23-21(28-19)15-5-6-17-18(11-15)27-13-26-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 377.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 42195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).