5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C15H21NO2 — CID 156648301

IUPAC5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)CCc1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C15H21NO2/c1-11(2)4-5-12-6-7-14-13(10-12)16(3)15(17)8-9-18-14/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyDBXXBNDZIRLYOD-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.02
Rot. Bonds3

About 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156648301) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID156648301
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)CCc1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C15H21NO2/c1-11(2)4-5-12-6-7-14-13(10-12)16(3)15(17)8-9-18-14/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyDBXXBNDZIRLYOD-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
N-cyclohexyl-2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)acetamide
CID 110770827
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-pentylacetamide
CID 110770862
2-(2-fluorophenyl)-N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]acetamide
CID 110783886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156648301) is 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC(C)CCc1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is DBXXBNDZIRLYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)4-5-12-6-7-14-13(10-12)16(3)15(17)8-9-18-14/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 247.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156648301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).