5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H13ClN2O3 — CID 29372005

IUPAC5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cccc2cnccc12)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O3/c19-14-8-12(9-16-17(14)24-7-6-23-16)18(22)21-15-3-1-2-11-10-20-5-4-13(11)15/h1-5,8-10H,6-7H2,(H,21,22)
InChIKeyWCQPJZQIUKRJKY-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.91
Rot. Bonds2

About 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 29372005) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID29372005
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cccc2cnccc12)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O3/c19-14-8-12(9-16-17(14)24-7-6-23-16)18(22)21-15-3-1-2-11-10-20-5-4-13(11)15/h1-5,8-10H,6-7H2,(H,21,22)
InChIKeyWCQPJZQIUKRJKY-UHFFFAOYSA-N
XLogP3.91
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide 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

6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 134009427
2-chloro-N-isoquinolin-5-ylfuran-3-carboxamide
CID 106685472
N-isoquinolin-5-yl-2-(methylamino)pyridine-4-carboxamide
CID 62180377
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
CID 115540126
2-amino-5-chloro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 114922399
5-chloro-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55888566
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 29372005) is 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1cccc2cnccc12)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is WCQPJZQIUKRJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-14-8-12(9-16-17(14)24-7-6-23-16)18(22)21-15-3-1-2-11-10-20-5-4-13(11)15/h1-5,8-10H,6-7H2,(H,21,22).
What are the key properties of 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 340.77 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 29372005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).