N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide

C17H11ClN2O3 — CID 166360312

IUPACN-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide
SMILESO=C(Nc1cccc2c1OCO2)c1cncc2c(Cl)cccc12
InChIInChI=1S/C17H11ClN2O3/c18-13-4-1-3-10-11(13)7-19-8-12(10)17(21)20-14-5-2-6-15-16(14)23-9-22-15/h1-8H,9H2,(H,20,21)
InChIKeyUASZMDRGEYTKAK-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.87
Rot. Bonds2

About N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide

N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide (PubChem CID 166360312) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide
PubChem CID166360312
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC NameN-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide
SMILESO=C(Nc1cccc2c1OCO2)c1cncc2c(Cl)cccc12
InChIInChI=1S/C17H11ClN2O3/c18-13-4-1-3-10-11(13)7-19-8-12(10)17(21)20-14-5-2-6-15-16(14)23-9-22-15/h1-8H,9H2,(H,20,21)
InChIKeyUASZMDRGEYTKAK-UHFFFAOYSA-N
XLogP3.87
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide (CID 166360312) is N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide is O=C(Nc1cccc2c1OCO2)c1cncc2c(Cl)cccc12.
What is the InChIKey of N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide?
The InChIKey is UASZMDRGEYTKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-13-4-1-3-10-11(13)7-19-8-12(10)17(21)20-14-5-2-6-15-16(14)23-9-22-15/h1-8H,9H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide has a molecular weight of 326.74 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-yl)-8-chloroisoquinoline-4-carboxamide is sourced from PubChem (CID 166360312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).