3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid

C14H17NO4 — CID 82233193

IUPAC3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCC1COc2ccc(CCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C14H17NO4/c1-9-8-19-12-5-3-10(4-6-13(16)17)7-11(12)15(2)14(9)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,17)
InChIKeyMFRRCOKGAXAZCT-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.70
Rot. Bonds3

About 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid

3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid (PubChem CID 82233193) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
PubChem CID82233193
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
SMILESCC1COc2ccc(CCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C14H17NO4/c1-9-8-19-12-5-3-10(4-6-13(16)17)7-11(12)15(2)14(9)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,17)
InChIKeyMFRRCOKGAXAZCT-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82233196
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 158609676
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
N-[2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790097
2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
CID 82501420
8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233778
1-benzyl-N-[7-[3-(cyclopropylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225975
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
3-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636629

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid (CID 82233193) is 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid is CC1COc2ccc(CCC(=O)O)cc2N(C)C1=O.
What is the InChIKey of 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
The InChIKey is MFRRCOKGAXAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-8-19-12-5-3-10(4-6-13(16)17)7-11(12)15(2)14(9)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid?
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid is sourced from PubChem (CID 82233193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).