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

C22H21F2NO7 — CID 54770001

IUPAC7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H19F2NO3.C2H2O4/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;3-1(4)2(5)6/h3-5,7,10-12H,6,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAVZVFCNHZDNIJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.49
Rot. Bonds7

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

7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid (PubChem CID 54770001) has the molecular formula C22H21F2NO7 and a molecular weight of 449.41 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
PubChem CID54770001
Molecular FormulaC22H21F2NO7
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Name7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H19F2NO3.C2H2O4/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;3-1(4)2(5)6/h3-5,7,10-12H,6,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAVZVFCNHZDNIJ-UHFFFAOYSA-N
XLogP3.49
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid with MolForge

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Related Compounds

7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
CID 54769353
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
2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
CID 1252374
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
CID 4113180
(7-fluoro-6-methoxyisoquinolin-1-yl)methanamine
CID 82396051
2-methoxy-6-[(6-methoxyisoquinolin-1-yl)methyl]phenol
CID 626378
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
1-(bromomethyl)-2-(2-fluoroethoxy)-4-methoxybenzene
CID 80694443

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The IUPAC name of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid (CID 54770001) is 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid.
What is the SMILES notation for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The canonical SMILES for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid is COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1.O=C(O)C(=O)O.
What is the InChIKey of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The InChIKey is VAVZVFCNHZDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3.C2H2O4/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;3-1(4)2(5)6/h3-5,7,10-12H,6,8-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid has a molecular weight of 449.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54770001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).