3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide

C14H16N2O4 — CID 117100010

IUPAC3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(CCC(N)=O)C(=O)CCO2
InChIInChI=1S/C14H16N2O4/c1-9(17)10-2-3-12-11(8-10)16(6-4-13(15)18)14(19)5-7-20-12/h2-3,8H,4-7H2,1H3,(H2,15,18)
InChIKeyHNLPVDMVYRKHQL-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.88
Rot. Bonds4

About 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide

3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide (PubChem CID 117100010) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide.

Molecular Properties

Compound Name3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
PubChem CID117100010
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(CCC(N)=O)C(=O)CCO2
InChIInChI=1S/C14H16N2O4/c1-9(17)10-2-3-12-11(8-10)16(6-4-13(15)18)14(19)5-7-20-12/h2-3,8H,4-7H2,1H3,(H2,15,18)
InChIKeyHNLPVDMVYRKHQL-UHFFFAOYSA-N
XLogP0.88
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100035
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
CID 69319529
ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
CID 117100022
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 3250619
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686

Frequently Asked Questions

What is the IUPAC name of 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide?
The IUPAC name of 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide (CID 117100010) is 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide.
What is the SMILES notation for 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide?
The canonical SMILES for 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide is CC(=O)c1ccc2c(c1)N(CCC(N)=O)C(=O)CCO2.
What is the InChIKey of 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide?
The InChIKey is HNLPVDMVYRKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(17)10-2-3-12-11(8-10)16(6-4-13(15)18)14(19)5-7-20-12/h2-3,8H,4-7H2,1H3,(H2,15,18).
What are the key properties of 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide?
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide has a molecular weight of 276.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide is sourced from PubChem (CID 117100010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).