1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one

C16H12ClN3O4 — CID 53498269

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one
SMILESO=c1ccc(-c2nnco2)cn1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H12ClN3O4/c17-12-5-10(6-13-15(12)23-4-3-22-13)7-20-8-11(1-2-14(20)21)16-19-18-9-24-16/h1-2,5-6,8-9H,3-4,7H2
InChIKeyQUCSNVCUSCGUEL-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.37
Rot. Bonds3

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one (PubChem CID 53498269) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one
PubChem CID53498269
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one
SMILESO=c1ccc(-c2nnco2)cn1Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H12ClN3O4/c17-12-5-10(6-13-15(12)23-4-3-22-13)7-20-8-11(1-2-14(20)21)16-19-18-9-24-16/h1-2,5-6,8-9H,3-4,7H2
InChIKeyQUCSNVCUSCGUEL-UHFFFAOYSA-N
XLogP2.37
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one (CID 53498269) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one is O=c1ccc(-c2nnco2)cn1Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one?
The InChIKey is QUCSNVCUSCGUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-12-5-10(6-13-15(12)23-4-3-22-13)7-20-8-11(1-2-14(20)21)16-19-18-9-24-16/h1-2,5-6,8-9H,3-4,7H2.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one has a molecular weight of 345.74 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one is sourced from PubChem (CID 53498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).