7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C14H18N2O3 — CID 82233135

IUPAC7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC1COc2ccc(C(=O)CCN)cc2N(C)C1=O
InChIInChI=1S/C14H18N2O3/c1-9-8-19-13-4-3-10(12(17)5-6-15)7-11(13)16(2)14(9)18/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyJBLMJOCHFFBQTH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.21
Rot. Bonds3

About 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82233135) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82233135
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC1COc2ccc(C(=O)CCN)cc2N(C)C1=O
InChIInChI=1S/C14H18N2O3/c1-9-8-19-13-4-3-10(12(17)5-6-15)7-11(13)16(2)14(9)18/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyJBLMJOCHFFBQTH-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 158609676
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233778
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82233135) is 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is CC1COc2ccc(C(=O)CCN)cc2N(C)C1=O.
What is the InChIKey of 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JBLMJOCHFFBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-8-19-13-4-3-10(12(17)5-6-15)7-11(13)16(2)14(9)18/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 262.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).