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

C13H17NO2 — CID 82230882

IUPAC3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OCC(C)C(=O)N2C
InChIInChI=1S/C13H17NO2/c1-8-5-6-11-12(10(8)3)16-7-9(2)13(15)14(11)4/h5-6,9H,7H2,1-4H3
InChIKeyPCPNBQVNCDIDLB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds

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

3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82230882) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82230882
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OCC(C)C(=O)N2C
InChIInChI=1S/C13H17NO2/c1-8-5-6-11-12(10(8)3)16-7-9(2)13(15)14(11)4/h5-6,9H,7H2,1-4H3
InChIKeyPCPNBQVNCDIDLB-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82230882) is 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1ccc2c(c1C)OCC(C)C(=O)N2C.
What is the InChIKey of 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PCPNBQVNCDIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-6-11-12(10(8)3)16-7-9(2)13(15)14(11)4/h5-6,9H,7H2,1-4H3.
What are the key properties of 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 219.28 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).