6,7-diethoxy-1-methyl-2H-isoquinolin-3-one

C14H17NO3 — CID 14067803

IUPAC6,7-diethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2cc(=O)[nH]c(C)c2cc1OCC
InChIInChI=1S/C14H17NO3/c1-4-17-12-6-10-7-14(16)15-9(3)11(10)8-13(12)18-5-2/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyNFKXNDKALMIRGJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.63
Rot. Bonds4

About 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one

6,7-diethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067803) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-diethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067803
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6,7-diethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2cc(=O)[nH]c(C)c2cc1OCC
InChIInChI=1S/C14H17NO3/c1-4-17-12-6-10-7-14(16)15-9(3)11(10)8-13(12)18-5-2/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyNFKXNDKALMIRGJ-UHFFFAOYSA-N
XLogP2.63
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one (CID 14067803) is 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one is CCOc1cc2cc(=O)[nH]c(C)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is NFKXNDKALMIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-17-12-6-10-7-14(16)15-9(3)11(10)8-13(12)18-5-2/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one?
6,7-diethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).