7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C11H13NO2 — CID 59548550

IUPAC7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cc2c(cc1C)C(=O)NCCO2
InChIInChI=1S/C11H13NO2/c1-7-5-9-10(6-8(7)2)14-4-3-12-11(9)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyQVSBEEGPPGCJGR-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.43
Rot. Bonds

About 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 59548550) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID59548550
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cc2c(cc1C)C(=O)NCCO2
InChIInChI=1S/C11H13NO2/c1-7-5-9-10(6-8(7)2)14-4-3-12-11(9)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyQVSBEEGPPGCJGR-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 59548550) is 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cc1cc2c(cc1C)C(=O)NCCO2.
What is the InChIKey of 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is QVSBEEGPPGCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-5-9-10(6-8(7)2)14-4-3-12-11(9)13/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 191.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 59548550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).