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

C14H17NO4 — CID 82501267

IUPAC5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H17NO4/c16-13-7-8-19-12-6-5-10(9-11(12)15-13)3-1-2-4-14(17)18/h5-6,9H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyAAIPSZYWHWUTMO-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.20
Rot. Bonds5

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

5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid (PubChem CID 82501267) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
PubChem CID82501267
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H17NO4/c16-13-7-8-19-12-6-5-10(9-11(12)15-13)3-1-2-4-14(17)18/h5-6,9H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyAAIPSZYWHWUTMO-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butanoic acid
CID 117337941
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82233196
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
7-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110770706
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid?
The IUPAC name of 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid (CID 82501267) is 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid.
What is the SMILES notation for 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid?
The canonical SMILES for 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid is O=C(O)CCCCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid?
The InChIKey is AAIPSZYWHWUTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13-7-8-19-12-6-5-10(9-11(12)15-13)3-1-2-4-14(17)18/h5-6,9H,1-4,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid?
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid is sourced from PubChem (CID 82501267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).