(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone

C21H22BrNO5 — CID 10917323

IUPAC(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone
SMILESC=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1c(Br)ccc(OC)c1OC
InChIInChI=1S/C21H22BrNO5/c1-12-14-11-18(27-4)17(26-3)10-13(14)8-9-23(12)21(24)19-15(22)6-7-16(25-2)20(19)28-5/h6-7,10-11H,1,8-9H2,2-5H3
InChIKeySKUOKXKPCHULGM-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.15
Rot. Bonds5

About (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone

(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone (PubChem CID 10917323) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone
PubChem CID10917323
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone
SMILESC=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1c(Br)ccc(OC)c1OC
InChIInChI=1S/C21H22BrNO5/c1-12-14-11-18(27-4)17(26-3)10-13(14)8-9-23(12)21(24)19-15(22)6-7-16(25-2)20(19)28-5/h6-7,10-11H,1,8-9H2,2-5H3
InChIKeySKUOKXKPCHULGM-UHFFFAOYSA-N
XLogP4.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-1-one
CID 14845147
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
6,7-dimethoxy-2-methyl-1-methylidene-3,4-dihydroisoquinoline
CID 11063933
(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
CID 6227120
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate
CID 86302385
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(7-bromo-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanol
CID 91457483
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
methyl 1,2,10,11-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 11825504

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone?
The IUPAC name of (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone (CID 10917323) is (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone.
What is the SMILES notation for (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone?
The canonical SMILES for (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone is C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1c(Br)ccc(OC)c1OC.
What is the InChIKey of (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone?
The InChIKey is SKUOKXKPCHULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-12-14-11-18(27-4)17(26-3)10-13(14)8-9-23(12)21(24)19-15(22)6-7-16(25-2)20(19)28-5/h6-7,10-11H,1,8-9H2,2-5H3.
What are the key properties of (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone?
(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone has a molecular weight of 448.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone is sourced from PubChem (CID 10917323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).