4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C19H21NO4 — CID 122437935

IUPAC4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(CN2CCOc3cc(C(=O)O)ccc3C2C)cc1
InChIInChI=1S/C19H21NO4/c1-13-17-8-5-15(19(21)22)11-18(17)24-10-9-20(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyUJENGLHETGYGMF-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.35
Rot. Bonds4

About 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122437935) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122437935
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(CN2CCOc3cc(C(=O)O)ccc3C2C)cc1
InChIInChI=1S/C19H21NO4/c1-13-17-8-5-15(19(21)22)11-18(17)24-10-9-20(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyUJENGLHETGYGMF-UHFFFAOYSA-N
XLogP3.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid with MolForge

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Related Compounds

ethyl 5-methyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466685
4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 56900389
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
[(3R)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 163376784
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187
dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 145271092
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122437935) is 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is COc1ccc(CN2CCOc3cc(C(=O)O)ccc3C2C)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is UJENGLHETGYGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-17-8-5-15(19(21)22)11-18(17)24-10-9-20(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122437935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).