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

C11H13NO4 — CID 82231116

IUPAC7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)OCCC(=O)N2
InChIInChI=1S/C11H13NO4/c1-14-9-5-7-8(6-10(9)15-2)16-4-3-11(13)12-7/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeySDGGQIYZQACNSY-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.42
Rot. Bonds2

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

7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231116) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231116
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)OCCC(=O)N2
InChIInChI=1S/C11H13NO4/c1-14-9-5-7-8(6-10(9)15-2)16-4-3-11(13)12-7/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeySDGGQIYZQACNSY-UHFFFAOYSA-N
XLogP1.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231116) is 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one is COc1cc2c(cc1OC)OCCC(=O)N2.
What is the InChIKey of 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is SDGGQIYZQACNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-14-9-5-7-8(6-10(9)15-2)16-4-3-11(13)12-7/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 223.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).