2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid

C13H15NO4 — CID 165350864

IUPAC2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)CCCC(=O)N2CC(=O)O
InChIInChI=1S/C13H15NO4/c1-18-10-5-6-11-9(7-10)3-2-4-12(15)14(11)8-13(16)17/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyUXWDRNPKHPSEJI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds3

About 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid

2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid (PubChem CID 165350864) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
PubChem CID165350864
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)CCCC(=O)N2CC(=O)O
InChIInChI=1S/C13H15NO4/c1-18-10-5-6-11-9(7-10)3-2-4-12(15)14(11)8-13(16)17/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyUXWDRNPKHPSEJI-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 143541163
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;propane
CID 143541157
1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
CID 67152877
2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile
CID 142193898
2-[6-(methylaminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 115218053
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-ethylacetamide
CID 43446649
2-(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 22576597
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
2-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
1-(hydroxymethyl)-7-methoxy-3,4-dihydroquinolin-2-one
CID 135138136

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid (CID 165350864) is 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid is COc1ccc2c(c1)CCCC(=O)N2CC(=O)O.
What is the InChIKey of 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid?
The InChIKey is UXWDRNPKHPSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-10-5-6-11-9(7-10)3-2-4-12(15)14(11)8-13(16)17/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid?
2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid is sourced from PubChem (CID 165350864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).