2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid

C13H17NO4 — CID 118760279

IUPAC2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
SMILESCOc1ccc2c(c1)OC(C)CN(CC(=O)O)C2
InChIInChI=1S/C13H17NO4/c1-9-6-14(8-13(15)16)7-10-3-4-11(17-2)5-12(10)18-9/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyNHPSCTNQOOFJSA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.36
Rot. Bonds3

About 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid

2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid (PubChem CID 118760279) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
PubChem CID118760279
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
SMILESCOc1ccc2c(c1)OC(C)CN(CC(=O)O)C2
InChIInChI=1S/C13H17NO4/c1-9-6-14(8-13(15)16)7-10-3-4-11(17-2)5-12(10)18-9/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyNHPSCTNQOOFJSA-UHFFFAOYSA-N
XLogP1.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
CID 126465722
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 51908359
5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
CID 45181589
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45210724

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid (CID 118760279) is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The canonical SMILES for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid is COc1ccc2c(c1)OC(C)CN(CC(=O)O)C2.
What is the InChIKey of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
The InChIKey is NHPSCTNQOOFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-6-14(8-13(15)16)7-10-3-4-11(17-2)5-12(10)18-9/h3-5,9H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid?
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid is sourced from PubChem (CID 118760279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).