7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C15H17NO4 — CID 117100005

IUPAC7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)CCN1C(=O)CCOc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H17NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9H,5-8H2,1-2H3
InChIKeyKJWUKQRBAKIKJV-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.98
Rot. Bonds4

About 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 117100005) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID117100005
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)CCN1C(=O)CCOc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H17NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9H,5-8H2,1-2H3
InChIKeyKJWUKQRBAKIKJV-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100035
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
CID 117099989
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
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
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 110764086
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 117100005) is 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC(=O)CCN1C(=O)CCOc2ccc(C(C)=O)cc21.
What is the InChIKey of 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KJWUKQRBAKIKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 117100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).