6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid

C19H19NO4 — CID 142782394

IUPAC6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H19NO4/c21-18(22)12-2-1-7-13-20-15-9-4-6-11-17(15)24-16-10-5-3-8-14(16)19(20)23/h3-6,8-11H,1-2,7,12-13H2,(H,21,22)
InChIKeyQPYSFGHXYREOQZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.08
Rot. Bonds6

About 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid

6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid (PubChem CID 142782394) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
PubChem CID142782394
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H19NO4/c21-18(22)12-2-1-7-13-20-15-9-4-6-11-17(15)24-16-10-5-3-8-14(16)19(20)23/h3-6,8-11H,1-2,7,12-13H2,(H,21,22)
InChIKeyQPYSFGHXYREOQZ-UHFFFAOYSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
CID 59783881
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
ethane;10-hexylphenoxazine
CID 143421722
5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 171340567
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
N-(6-phenoxazin-10-ylhexyl)-N-phenylaniline
CID 54754280

Frequently Asked Questions

What is the IUPAC name of 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid?
The IUPAC name of 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid (CID 142782394) is 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid.
What is the SMILES notation for 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid?
The canonical SMILES for 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid?
The InChIKey is QPYSFGHXYREOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-18(22)12-2-1-7-13-20-15-9-4-6-11-17(15)24-16-10-5-3-8-14(16)19(20)23/h3-6,8-11H,1-2,7,12-13H2,(H,21,22).
What are the key properties of 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid?
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid has a molecular weight of 325.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid is sourced from PubChem (CID 142782394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).