2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C13H17NO2 — CID 82230893

IUPAC2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OC(C)CC(=O)N2C
InChIInChI=1S/C13H17NO2/c1-8-5-6-11-13(10(8)3)16-9(2)7-12(15)14(11)4/h5-6,9H,7H2,1-4H3
InChIKeyBQEKAGGRPMKALZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.44
Rot. Bonds

About 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82230893) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82230893
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OC(C)CC(=O)N2C
InChIInChI=1S/C13H17NO2/c1-8-5-6-11-13(10(8)3)16-9(2)7-12(15)14(11)4/h5-6,9H,7H2,1-4H3
InChIKeyBQEKAGGRPMKALZ-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82230893) is 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1ccc2c(c1C)OC(C)CC(=O)N2C.
What is the InChIKey of 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is BQEKAGGRPMKALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-6-11-13(10(8)3)16-9(2)7-12(15)14(11)4/h5-6,9H,7H2,1-4H3.
What are the key properties of 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 219.28 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).