5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C23H26N2O3 — CID 9204510

IUPAC5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeySVDMYYIQDLAILN-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.28
Rot. Bonds4

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 9204510) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID9204510
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2
InChIKeySVDMYYIQDLAILN-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9225564
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064
N-benzyl-4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 22579772
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9183703
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5182758

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 9204510) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is O=C(CN1C(=O)CCOc2ccccc21)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is SVDMYYIQDLAILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22-12-15-28-21-9-5-4-8-20(21)25(22)17-23(27)24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2.
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 378.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 9204510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).