3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C12H15NO2 — CID 82230329

IUPAC3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cccc2c1OCC(C)C(=O)N2C
InChIInChI=1S/C12H15NO2/c1-8-5-4-6-10-11(8)15-7-9(2)12(14)13(10)3/h4-6,9H,7H2,1-3H3
InChIKeyYMSDHWDMVDYLLZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.99
Rot. Bonds

About 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82230329) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82230329
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cccc2c1OCC(C)C(=O)N2C
InChIInChI=1S/C12H15NO2/c1-8-5-4-6-10-11(8)15-7-9(2)12(14)13(10)3/h4-6,9H,7H2,1-3H3
InChIKeyYMSDHWDMVDYLLZ-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82230329) is 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cccc2c1OCC(C)C(=O)N2C.
What is the InChIKey of 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is YMSDHWDMVDYLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-5-4-6-10-11(8)15-7-9(2)12(14)13(10)3/h4-6,9H,7H2,1-3H3.
What are the key properties of 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 205.26 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).