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

C14H18N2O3 — CID 82501038

IUPAC5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNC(C)C(=O)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H18N2O3/c1-9(15-2)14(18)10-4-5-12-11(8-10)16(3)13(17)6-7-19-12/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIYZNZJJGBPNCOV-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.22
Rot. Bonds3

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

5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82501038) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82501038
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCNC(C)C(=O)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H18N2O3/c1-9(15-2)14(18)10-4-5-12-11(8-10)16(3)13(17)6-7-19-12/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyIYZNZJJGBPNCOV-UHFFFAOYSA-N
XLogP1.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 110764086
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 110778347
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82501038) is 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one is CNC(C)C(=O)c1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is IYZNZJJGBPNCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(15-2)14(18)10-4-5-12-11(8-10)16(3)13(17)6-7-19-12/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 262.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82501038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).