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

C16H21NO3 — CID 103498667

IUPAC2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyDZMAQTZGPSMPOR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds3

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

2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid (PubChem CID 103498667) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
PubChem CID103498667
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9,11-12H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyDZMAQTZGPSMPOR-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536652
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
N'-hydroxy-2-methyl-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanimidamide
CID 77069839
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77069929
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid (CID 103498667) is 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic 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)butanoic acid?
The InChIKey is DZMAQTZGPSMPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(12(2)16(19)20)15(18)17-10-6-5-8-13-7-3-4-9-14(13)17/h3-4,7,9,11-12H,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)butanoic acid?
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.71, 3 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)butanoic acid is sourced from PubChem (CID 103498667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).