7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C13H13NO3 — CID 82231376

IUPAC7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(C(=O)C3CC3)cc2N1
InChIInChI=1S/C13H13NO3/c15-12-5-6-17-11-4-3-9(7-10(11)14-12)13(16)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15)
InChIKeyWEYZEBUPOLZUJV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.00
Rot. Bonds2

About 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231376) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231376
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(C(=O)C3CC3)cc2N1
InChIInChI=1S/C13H13NO3/c15-12-5-6-17-11-4-3-9(7-10(11)14-12)13(16)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15)
InChIKeyWEYZEBUPOLZUJV-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
7-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110803809
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763952
N-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764030
7-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110801192
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 138742180

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231376) is 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(C(=O)C3CC3)cc2N1.
What is the InChIKey of 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is WEYZEBUPOLZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-5-6-17-11-4-3-9(7-10(11)14-12)13(16)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,14,15).
What are the key properties of 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 231.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).