2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid

C15H18N2O3 — CID 107142021

IUPAC2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCCC(=O)c3ccccc32)CNC1
InChIInChI=1S/C15H18N2O3/c18-13-6-3-7-17(12-5-2-1-4-11(12)13)15(8-14(19)20)9-16-10-15/h1-2,4-5,16H,3,6-10H2,(H,19,20)
InChIKeyVSUJSJBIIBOHGH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.29
Rot. Bonds3

About 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid

2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid (PubChem CID 107142021) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid
PubChem CID107142021
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCCC(=O)c3ccccc32)CNC1
InChIInChI=1S/C15H18N2O3/c18-13-6-3-7-17(12-5-2-1-4-11(12)13)15(8-14(19)20)9-16-10-15/h1-2,4-5,16H,3,6-10H2,(H,19,20)
InChIKeyVSUJSJBIIBOHGH-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic 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

2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetic acid
CID 24278913
4-[2-(1-Azepanylcarbonyl)anilino]-4-oxobutanoic acid
CID 4937810
N-(styrylcarbonylphenyl)-beta-alanine
CID 129800054
[2-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)-2-oxoethyl]carbamic acid
CID 169791510
(2,5-Dioxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl)-acetic acid
CID 6421458
3-(4-Oxo-1,4-dihydroquinolin-2-yl)propionic acid
CID 11106811
3-(2-Acetylanilino)propanoic acid
CID 91076332
1-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 17608290
2-[1-(2-Carbamoyl-4-fluorophenyl)azetidin-3-yl]acetic acid
CID 64619044
8-Fluoro-2-[(4-hydroxyazepan-1-YL)methyl]quinolin-4-OL
CID 72850359
8-fluoro-2-[[(4S)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one
CID 97113783
8-fluoro-2-[[(4R)-4-hydroxyazepan-1-yl]methyl]-1H-quinolin-4-one
CID 97113784

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid (CID 107142021) is 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid is O=C(O)CC1(N2CCCC(=O)c3ccccc32)CNC1.
What is the InChIKey of 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid?
The InChIKey is VSUJSJBIIBOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-13-6-3-7-17(12-5-2-1-4-11(12)13)15(8-14(19)20)9-16-10-15/h1-2,4-5,16H,3,6-10H2,(H,19,20).
What are the key properties of 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid?
2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).