[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite

C18H17Br2NO4 — CID 53297789

IUPAC[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
SMILESCOc1cc(CC2=NCCc3cc(OC)c(OBr)cc32)ccc1OBr
InChIInChI=1S/C18H17Br2NO4/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14/h3-4,8-10H,5-7H2,1-2H3
InChIKeyDUAYXEBLEZCVNW-UHFFFAOYSA-N
MW471.15 g/mol
LogP4.67
Rot. Bonds6

About [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite

[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite (PubChem CID 53297789) has the molecular formula C18H17Br2NO4 and a molecular weight of 471.15 g/mol. Its IUPAC name is [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite.

Molecular Properties

Compound Name[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
PubChem CID53297789
Molecular FormulaC18H17Br2NO4
Molecular Weight471.15 g/mol
Exact Mass468.95
IUPAC Name[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
SMILESCOc1cc(CC2=NCCc3cc(OC)c(OBr)cc32)ccc1OBr
InChIInChI=1S/C18H17Br2NO4/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14/h3-4,8-10H,5-7H2,1-2H3
InChIKeyDUAYXEBLEZCVNW-UHFFFAOYSA-N
XLogP4.67
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.15
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite with MolForge

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydroisoquinoline
CID 11995365
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl] hypobromite chloride
CID 53297788
1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
CID 3052866
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 3052868
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
6-methoxy-7-propan-2-yloxy-1-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline
CID 59626596
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
CID 4984009
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-6-methylchromen-2-one
CID 46933738

Frequently Asked Questions

What is the IUPAC name of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite?
The IUPAC name of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite (CID 53297789) is [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite.
What is the SMILES notation for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite?
The canonical SMILES for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite is COc1cc(CC2=NCCc3cc(OC)c(OBr)cc32)ccc1OBr.
What is the InChIKey of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite?
The InChIKey is DUAYXEBLEZCVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO4/c1-22-16-8-11(3-4-15(16)24-19)7-14-13-10-18(25-20)17(23-2)9-12(13)5-6-21-14/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite?
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite has a molecular weight of 471.15 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite is sourced from PubChem (CID 53297789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).