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

C15H19NO4 — CID 117100035

IUPAC7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)CCN1C(=O)CCOc2ccc(C(C)O)cc21
InChIInChI=1S/C15H19NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9,11,18H,5-8H2,1-2H3
InChIKeyIFDFOKQZNQZUIZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.83
Rot. Bonds4

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

7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 117100035) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID117100035
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)CCN1C(=O)CCOc2ccc(C(C)O)cc21
InChIInChI=1S/C15H19NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9,11,18H,5-8H2,1-2H3
InChIKeyIFDFOKQZNQZUIZ-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
CID 117100022
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
7-(1-aminoethyl)-5-ethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100049
7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100057
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
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-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 117100035) is 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is IFDFOKQZNQZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(17)5-7-16-13-9-12(11(2)18)3-4-14(13)20-8-6-15(16)19/h3-4,9,11,18H,5-8H2,1-2H3.
What are the key properties of 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 277.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 117100035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).