1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one

C22H26ClFN2O4 — CID 146854970

IUPAC1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1cc(Cl)ccc1F)N(CCN(C)C)C(=O)C2
InChIInChI=1S/C22H26ClFN2O4/c1-25(2)8-9-26-18(27)11-13-10-17(28-3)21(29-4)22(30-5)19(13)20(26)15-12-14(23)6-7-16(15)24/h6-7,10,12,20H,8-9,11H2,1-5H3
InChIKeySJKIKKKYDYNAPJ-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.54
Rot. Bonds7

About 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one

1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 146854970) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one
PubChem CID146854970
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC Name1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1cc(Cl)ccc1F)N(CCN(C)C)C(=O)C2
InChIInChI=1S/C22H26ClFN2O4/c1-25(2)8-9-26-18(27)11-13-10-17(28-3)21(29-4)22(30-5)19(13)20(26)15-12-14(23)6-7-16(15)24/h6-7,10,12,20H,8-9,11H2,1-5H3
InChIKeySJKIKKKYDYNAPJ-UHFFFAOYSA-N
XLogP3.54
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one
CID 149446195
4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-2-methylidene-3,4-dihydro-1H-quinazoline
CID 130354607
(1S)-7-chloro-1-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066309
9-chloro-5-[2-(dimethylamino)ethyl]-2,3-dimethoxyindeno[1,2-c]quinoline-6,11-dione
CID 54673288
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066355
4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-3-methyl-2-methylidene-3,4-dihydro-1H-quinoline
CID 130354612
2-[2-(dimethylamino)ethyl]-7-fluoro-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894342
2-(2,4-dichlorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one
CID 3792861
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 23967782
2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
CID 139929146
4-[(3Z)-5-chloro-2-fluoropenta-1,3-dien-3-yl]-5,6,7-trimethoxy-3-propyl-1,4-dihydroquinazolin-2-one;4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-2-methylidene-3,4-dihydro-1H-quinoline;4-(5-chloro-2-fluorophenyl)-5,6,7-trimethoxy-3-methyl-2-methylidene-1,4-dihydroquinazoline;4-(4-chloro-2-methylphenyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-one;bis(5,6,7-trimethoxy-4-(2-methylphenyl)-3,4-dihydro-1H-naphthalen-2-one)
CID 159539617
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one (CID 146854970) is 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(c(OC)c1OC)C(c1cc(Cl)ccc1F)N(CCN(C)C)C(=O)C2.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is SJKIKKKYDYNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c1-25(2)8-9-26-18(27)11-13-10-17(28-3)21(29-4)22(30-5)19(13)20(26)15-12-14(23)6-7-16(15)24/h6-7,10,12,20H,8-9,11H2,1-5H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one?
1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 436.91 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7,8-trimethoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 146854970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).