5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid

C14H15NO5 — CID 104525537

IUPAC5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C14H15NO5/c16-11(2-1-3-13(17)18)9-4-5-12-10(8-9)14(19)15-6-7-20-12/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18)
InChIKeyBNUAXMIDZWWSQK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.25
Rot. Bonds5

About 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid

5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid (PubChem CID 104525537) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
PubChem CID104525537
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C14H15NO5/c16-11(2-1-3-13(17)18)9-4-5-12-10(8-9)14(19)15-6-7-20-12/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18)
InChIKeyBNUAXMIDZWWSQK-UHFFFAOYSA-N
XLogP1.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
CID 104525529
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525479
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525439
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid?
The IUPAC name of 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid (CID 104525537) is 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid is O=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid?
The InChIKey is BNUAXMIDZWWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c16-11(2-1-3-13(17)18)9-4-5-12-10(8-9)14(19)15-6-7-20-12/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18).
What are the key properties of 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid?
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid is sourced from PubChem (CID 104525537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).