4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid

C13H14N2O5 — CID 98034722

IUPAC4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H14N2O5/c16-11(3-4-13(18)19)14-8-1-2-10-9(7-8)15-12(17)5-6-20-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDQWSOIQAEZLEFX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.21
Rot. Bonds4

About 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid

4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid (PubChem CID 98034722) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
PubChem CID98034722
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H14N2O5/c16-11(3-4-13(18)19)14-8-1-2-10-9(7-8)15-12(17)5-6-20-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDQWSOIQAEZLEFX-UHFFFAOYSA-N
XLogP1.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
CID 110778291
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
CID 110793048
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
N-(4-acetylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770796
4-(dimethylamino)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110793054
1-cyclohexyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774632
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid (CID 98034722) is 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid is O=C(O)CCC(=O)Nc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid?
The InChIKey is DQWSOIQAEZLEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11(3-4-13(18)19)14-8-1-2-10-9(7-8)15-12(17)5-6-20-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid?
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid is sourced from PubChem (CID 98034722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).