5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

C14H20N2O2 — CID 82498737

IUPAC5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCC(C)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H20N2O2/c1-10(9-15-2)11-4-5-13-12(8-11)16(3)14(17)6-7-18-13/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPIIBBUYEKNXJJG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds3

About 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82498737) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82498737
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNCC(C)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H20N2O2/c1-10(9-15-2)11-4-5-13-12(8-11)16(3)14(17)6-7-18-13/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPIIBBUYEKNXJJG-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501354
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501361
5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501038
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82498737) is 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is CNCC(C)c1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PIIBBUYEKNXJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(9-15-2)11-4-5-13-12(8-11)16(3)14(17)6-7-18-13/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 248.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82498737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).