(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate

C16H19NO4 — CID 146479669

IUPAC(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate
SMILESO=C(ON1COCc2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C16H19NO4/c18-15-14-9-5-4-8-13(14)10-20-11-17(15)21-16(19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyAQNKYXQOJSFPHT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.65
Rot. Bonds2

About (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate

(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate (PubChem CID 146479669) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate
PubChem CID146479669
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate
SMILESO=C(ON1COCc2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C16H19NO4/c18-15-14-9-5-4-8-13(14)10-20-11-17(15)21-16(19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyAQNKYXQOJSFPHT-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate?
The IUPAC name of (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate (CID 146479669) is (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate.
What is the SMILES notation for (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate?
The canonical SMILES for (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate is O=C(ON1COCc2ccccc2C1=O)C1CCCCC1.
What is the InChIKey of (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate?
The InChIKey is AQNKYXQOJSFPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15-14-9-5-4-8-13(14)10-20-11-17(15)21-16(19)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate?
(5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl) cyclohexanecarboxylate is sourced from PubChem (CID 146479669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).