6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid

C22H24FNO5 — CID 143566214

IUPAC6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CCCC(C)(C)O3)cc1F
InChIInChI=1S/C22H24FNO5/c1-22(2)9-5-6-16-18(10-13(21(26)27)11-19(16)29-22)28-14-7-8-15(17(23)12-14)20(25)24(3)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,27)
InChIKeyIQRCDKJITWZNAA-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.51
Rot. Bonds4

About 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid

6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid (PubChem CID 143566214) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid
PubChem CID143566214
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CCCC(C)(C)O3)cc1F
InChIInChI=1S/C22H24FNO5/c1-22(2)9-5-6-16-18(10-13(21(26)27)11-19(16)29-22)28-14-7-8-15(17(23)12-14)20(25)24(3)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,27)
InChIKeyIQRCDKJITWZNAA-UHFFFAOYSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid with MolForge

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Related Compounds

4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 59560411
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
CID 173076182
5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid
CID 67482733
4-[4-(dimethylcarbamoyl)phenoxy]-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 123294039
4-(3-fluoro-4-propanoylphenoxy)-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 58146251
4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 58146193
4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 59560180
2-fluoro-N-[2-[(2-fluoro-4-methoxybenzoyl)-methylamino]cyclohexyl]-4-methoxy-N-methylbenzamide
CID 166182143
3-fluoro-N,N-dimethyl-4-[4-[1-(trifluoromethyl)cyclopropyl]phenoxy]benzamide
CID 142415050
4-[4-(dimethylsulfamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-(2-methyltriazol-4-yl)-3H-1-benzofuran-6-carboxamide
CID 59560397
2-fluoro-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 107677373
4-(dimethylamino)-2-fluoro-N,N-dimethylbenzamide
CID 126768746

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid?
The IUPAC name of 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid (CID 143566214) is 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid.
What is the SMILES notation for 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid?
The canonical SMILES for 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid is CN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CCCC(C)(C)O3)cc1F.
What is the InChIKey of 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid?
The InChIKey is IQRCDKJITWZNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-22(2)9-5-6-16-18(10-13(21(26)27)11-19(16)29-22)28-14-7-8-15(17(23)12-14)20(25)24(3)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,27).
What are the key properties of 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid?
6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-8-carboxylic acid is sourced from PubChem (CID 143566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).