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

C19H21NO4 — CID 122437943

IUPAC4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(CN2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1
InChIInChI=1S/C19H21NO4/c1-13-10-20(11-14-3-7-17(23-2)8-4-14)12-16-6-5-15(19(21)22)9-18(16)24-13/h3-9,13H,10-12H2,1-2H3,(H,21,22)
InChIKeyIKNXOLRPLWRGME-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.18
Rot. Bonds4

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

4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122437943) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122437943
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCOc1ccc(CN2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1
InChIInChI=1S/C19H21NO4/c1-13-10-20(11-14-3-7-17(23-2)8-4-14)12-16-6-5-15(19(21)22)9-18(16)24-13/h3-9,13H,10-12H2,1-2H3,(H,21,22)
InChIKeyIKNXOLRPLWRGME-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437797
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
1-(azocan-1-yl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232186
4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437935
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
CID 45181589
4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 36642356
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122437943) is 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is COc1ccc(CN2Cc3ccc(C(=O)O)cc3OC(C)C2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is IKNXOLRPLWRGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-10-20(11-14-3-7-17(23-2)8-4-14)12-16-6-5-15(19(21)22)9-18(16)24-13/h3-9,13H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.18, 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]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122437943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).