9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C19H18BrNO5 — CID 2973056

IUPAC9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1cc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc(Br)c1OC
InChIInChI=1S/C19H18BrNO5/c1-23-17-6-10(5-13(20)19(17)24-2)11-8-18(22)21-14-9-16-15(7-12(11)14)25-3-4-26-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,22)
InChIKeyWHKFHZXTRNODHY-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.71
Rot. Bonds3

About 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 2973056) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID2973056
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1cc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc(Br)c1OC
InChIInChI=1S/C19H18BrNO5/c1-23-17-6-10(5-13(20)19(17)24-2)11-8-18(22)21-14-9-16-15(7-12(11)14)25-3-4-26-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,22)
InChIKeyWHKFHZXTRNODHY-UHFFFAOYSA-N
XLogP3.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

9-(2-methoxyphenyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 2943604
4-(3-Fluoro-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2939802
6,7-Dimethoxy-4-o-tolyl-3,4-dihydro-1H-quinolin-2-one
CID 2954320
6,7-Dimethoxy-4-(3-methoxy-phenyl)-3,4-dihydro-1H-quinolin-2-one
CID 3158480
9-(2-Ethoxy-phenyl)-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 644407
4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one
CID 2984443
7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164614576
4-(4-Ethoxy-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2942971
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-(3-bromo-4,5-diethoxybenzyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine
CID 979678
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979681
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
CID 1129027

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 2973056) is 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is COc1cc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc(Br)c1OC.
What is the InChIKey of 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is WHKFHZXTRNODHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-23-17-6-10(5-13(20)19(17)24-2)11-8-18(22)21-14-9-16-15(7-12(11)14)25-3-4-26-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,22).
What are the key properties of 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 420.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4,5-dimethoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 2973056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).