7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one

C13H15NO4 — CID 82232420

IUPAC7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one
SMILESCC1CC(=O)N(C)c2cc3c(cc2O1)OCCO3
InChIInChI=1S/C13H15NO4/c1-8-5-13(15)14(2)9-6-11-12(7-10(9)18-8)17-4-3-16-11/h6-8H,3-5H2,1-2H3
InChIKeyVXUOPBZFZJFBPS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.59
Rot. Bonds

About 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one

7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one (PubChem CID 82232420) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one.

Molecular Properties

Compound Name7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one
PubChem CID82232420
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one
SMILESCC1CC(=O)N(C)c2cc3c(cc2O1)OCCO3
InChIInChI=1S/C13H15NO4/c1-8-5-13(15)14(2)9-6-11-12(7-10(9)18-8)17-4-3-16-11/h6-8H,3-5H2,1-2H3
InChIKeyVXUOPBZFZJFBPS-UHFFFAOYSA-N
XLogP1.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one?
The IUPAC name of 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one (CID 82232420) is 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one.
What is the SMILES notation for 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one?
The canonical SMILES for 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one is CC1CC(=O)N(C)c2cc3c(cc2O1)OCCO3.
What is the InChIKey of 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one?
The InChIKey is VXUOPBZFZJFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-5-13(15)14(2)9-6-11-12(7-10(9)18-8)17-4-3-16-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one?
7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one has a molecular weight of 249.27 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one is sourced from PubChem (CID 82232420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).