2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide

C20H20ClFN2O4 — CID 86954629

IUPAC2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CCc3ccc(F)cc3C2C)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H20ClFN2O4/c1-11-15-9-14(22)4-3-12(15)5-6-24(11)20(26)13-7-16(21)19(17(8-13)27-2)28-10-18(23)25/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,23,25)
InChIKeyBCSQAUGSEKQVSZ-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide

2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide (PubChem CID 86954629) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
PubChem CID86954629
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CCc3ccc(F)cc3C2C)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H20ClFN2O4/c1-11-15-9-14(22)4-3-12(15)5-6-24(11)20(26)13-7-16(21)19(17(8-13)27-2)28-10-18(23)25/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,23,25)
InChIKeyBCSQAUGSEKQVSZ-UHFFFAOYSA-N
XLogP3.11
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-6-methoxy-4-(6-methyl-2,3-dihydroindole-1-carbonyl)phenoxy]acetamide
CID 86873010
2-[2-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methoxyphenoxy]acetamide
CID 34822497
2-[2-chloro-4-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 55671413
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
2-[2-chloro-6-methoxy-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide;hydrochloride
CID 119651087
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 86954536
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
2-[2-chloro-6-methoxy-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenoxy]acetamide
CID 43045600
2-[2-chloro-4-(4,4-dimethylazepane-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 119138060

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide (CID 86954629) is 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide is COc1cc(C(=O)N2CCc3ccc(F)cc3C2C)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide?
The InChIKey is BCSQAUGSEKQVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-11-15-9-14(22)4-3-12(15)5-6-24(11)20(26)13-7-16(21)19(17(8-13)27-2)28-10-18(23)25/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,23,25).
What are the key properties of 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide?
2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide has a molecular weight of 406.84 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 86954629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).