2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid

C16H19NO3 — CID 77069929

IUPAC2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCc2ccccc21
InChIInChI=1S/C16H19NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyAHFNOFWZBQGLNW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.78
Rot. Bonds2

About 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (PubChem CID 77069929) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
PubChem CID77069929
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCCCc2ccccc21
InChIInChI=1S/C16H19NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyAHFNOFWZBQGLNW-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 108505624
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione
CID 108961236
N-benzoyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69369112
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetyl]piperidine-4-carboxamide
CID 108505743
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108505638
2-oxo-N-(3-phenylpropyl)-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetamide
CID 60550929

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (CID 77069929) is 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCCCc2ccccc21.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The InChIKey is AHFNOFWZBQGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77069929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).