7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

C21H19N3O4 — CID 138383432

IUPAC7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCCO2
InChIInChI=1S/C21H19N3O4/c1-26-17-12-19-18(27-8-9-28-19)11-16(17)20-22-6-7-24(20)14-3-2-13-4-5-23-21(25)15(13)10-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,23,25)
InChIKeyOASZQVXMNKXWPT-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.61
Rot. Bonds3

About 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 138383432) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID138383432
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCCO2
InChIInChI=1S/C21H19N3O4/c1-26-17-12-19-18(27-8-9-28-19)11-16(17)20-22-6-7-24(20)14-3-2-13-4-5-23-21(25)15(13)10-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,23,25)
InChIKeyOASZQVXMNKXWPT-UHFFFAOYSA-N
XLogP2.61
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138380939
2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
CID 138377869
7-[2-(2,5-dichlorophenyl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138386014
7-[2-(5-propylfuran-2-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138381607
7-[2-[5-(1H-pyrazol-5-yl)furan-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138381450
7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid
CID 154920241
7-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138807286
7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138386634
(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one
CID 96571221
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-propan-2-ylimidazole
CID 162638690
3,4-dimethoxy-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524781
7-(4-cyclopropylimidazol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
CID 147958590

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 138383432) is 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is COc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCCO2.
What is the InChIKey of 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OASZQVXMNKXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-26-17-12-19-18(27-8-9-28-19)11-16(17)20-22-6-7-24(20)14-3-2-13-4-5-23-21(25)15(13)10-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,23,25).
What are the key properties of 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 377.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138383432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).