3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid

C22H26FNO7 — CID 14349089

IUPAC3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
SMILESCCN1CCc2cc(OC)c(OC)cc2C(Oc2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H24FNO3.C2H2O4/c1-4-22-10-9-14-11-18(23-2)19(24-3)12-17(14)20(13-22)25-16-7-5-15(21)6-8-16;3-1(4)2(5)6/h5-8,11-12,20H,4,9-10,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFROZBAWZHNGGTC-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.00
Rot. Bonds5

About 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid

3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid (PubChem CID 14349089) has the molecular formula C22H26FNO7 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid.

Molecular Properties

Compound Name3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
PubChem CID14349089
Molecular FormulaC22H26FNO7
Molecular Weight435.45 g/mol
Exact Mass435.17
IUPAC Name3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
SMILESCCN1CCc2cc(OC)c(OC)cc2C(Oc2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H24FNO3.C2H2O4/c1-4-22-10-9-14-11-18(23-2)19(24-3)12-17(14)20(13-22)25-16-7-5-15(21)6-8-16;3-1(4)2(5)6/h5-8,11-12,20H,4,9-10,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFROZBAWZHNGGTC-UHFFFAOYSA-N
XLogP3.00
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 67930193
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
CID 19769428
(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048802
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23908753

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid?
The IUPAC name of 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid (CID 14349089) is 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid.
What is the SMILES notation for 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid?
The canonical SMILES for 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid is CCN1CCc2cc(OC)c(OC)cc2C(Oc2ccc(F)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid?
The InChIKey is FROZBAWZHNGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3.C2H2O4/c1-4-22-10-9-14-11-18(23-2)19(24-3)12-17(14)20(13-22)25-16-7-5-15(21)6-8-16;3-1(4)2(5)6/h5-8,11-12,20H,4,9-10,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid?
3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid has a molecular weight of 435.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid is sourced from PubChem (CID 14349089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).