7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline

C20H19F2NO3 — CID 54769353

IUPAC7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1
InChIInChI=1S/C20H19F2NO3/c1-24-15-4-3-14(17(22)11-15)9-18-16-12-20(26-8-6-21)19(25-2)10-13(16)5-7-23-18/h3-5,7,10-12H,6,8-9H2,1-2H3
InChIKeyQLUAKIGJRWDMDK-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.33
Rot. Bonds7

About 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline

7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline (PubChem CID 54769353) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
PubChem CID54769353
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1
InChIInChI=1S/C20H19F2NO3/c1-24-15-4-3-14(17(22)11-15)9-18-16-12-20(26-8-6-21)19(25-2)10-13(16)5-7-23-18/h3-5,7,10-12H,6,8-9H2,1-2H3
InChIKeyQLUAKIGJRWDMDK-UHFFFAOYSA-N
XLogP4.33
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770001
1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
CID 56675680
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
(7-fluoro-6-methoxyisoquinolin-1-yl)methanamine
CID 82396051
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
CID 1252374
1-(bromomethyl)-2-(2-fluoroethoxy)-4-methoxybenzene
CID 80694443
2-methoxy-6-[(6-methoxyisoquinolin-1-yl)methyl]phenol
CID 626378
2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
CID 4113180
1-ethyl-7-methoxyisoquinoline
CID 119092688

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline?
The IUPAC name of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline (CID 54769353) is 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline.
What is the SMILES notation for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline?
The canonical SMILES for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline is COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1.
What is the InChIKey of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline?
The InChIKey is QLUAKIGJRWDMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-24-15-4-3-14(17(22)11-15)9-18-16-12-20(26-8-6-21)19(25-2)10-13(16)5-7-23-18/h3-5,7,10-12H,6,8-9H2,1-2H3.
What are the key properties of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline?
7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline has a molecular weight of 359.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline is sourced from PubChem (CID 54769353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).