6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one

C21H15Cl2NO4 — CID 74539560

IUPAC6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
SMILESCOc1cc2cncc(Cc3coc4c(Cl)cc(Cl)cc4c3=O)c2cc1OC
InChIInChI=1S/C21H15Cl2NO4/c1-26-18-4-12-9-24-8-11(15(12)7-19(18)27-2)3-13-10-28-21-16(20(13)25)5-14(22)6-17(21)23/h4-10H,3H2,1-2H3
InChIKeyGHWAQMXQTUIXQZ-UHFFFAOYSA-N
MW416.26 g/mol
LogP5.26
Rot. Bonds4

About 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one

6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one (PubChem CID 74539560) has the molecular formula C21H15Cl2NO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
PubChem CID74539560
Molecular FormulaC21H15Cl2NO4
Molecular Weight416.26 g/mol
Exact Mass415.04
IUPAC Name6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
SMILESCOc1cc2cncc(Cc3coc4c(Cl)cc(Cl)cc4c3=O)c2cc1OC
InChIInChI=1S/C21H15Cl2NO4/c1-26-18-4-12-9-24-8-11(15(12)7-19(18)27-2)3-13-10-28-21-16(20(13)25)5-14(22)6-17(21)23/h4-10H,3H2,1-2H3
InChIKeyGHWAQMXQTUIXQZ-UHFFFAOYSA-N
XLogP5.26
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
CID 53426222
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 161458403
4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride
CID 74539415
(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
CID 118564134
3-(anilinomethyl)-6,8-dichlorochromen-4-one
CID 170946544
3-amino-6,8-dichlorochromen-4-one
CID 102172554
4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3952864
3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880363
2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
CID 144620268
8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 156580914
7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 74539632
3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one
CID 71609165

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one?
The IUPAC name of 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one (CID 74539560) is 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one.
What is the SMILES notation for 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one?
The canonical SMILES for 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one is COc1cc2cncc(Cc3coc4c(Cl)cc(Cl)cc4c3=O)c2cc1OC.
What is the InChIKey of 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one?
The InChIKey is GHWAQMXQTUIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4/c1-26-18-4-12-9-24-8-11(15(12)7-19(18)27-2)3-13-10-28-21-16(20(13)25)5-14(22)6-17(21)23/h4-10H,3H2,1-2H3.
What are the key properties of 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one?
6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one has a molecular weight of 416.26 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one is sourced from PubChem (CID 74539560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).