4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one

C20H22N3O3+ — CID 9348524

IUPAC4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CCN1
InChIInChI=1S/C20H21N3O3/c24-19-12-22(11-10-21-19)13-20(25)23-16-8-4-5-9-18(16)26-14-17(23)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,24)/p+1/t17-/m0/s1
InChIKeyWEBKSWVQGPHTRJ-KRWDZBQOSA-O
MW352.41 g/mol
LogP0.17
Rot. Bonds3

About 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one

4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one (PubChem CID 9348524) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one
PubChem CID9348524
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CCN1
InChIInChI=1S/C20H21N3O3/c24-19-12-22(11-10-21-19)13-20(25)23-16-8-4-5-9-18(16)26-14-17(23)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,24)/p+1/t17-/m0/s1
InChIKeyWEBKSWVQGPHTRJ-KRWDZBQOSA-O
XLogP0.17
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
5-(4-fluorophenyl)-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 27040396
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386097
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673
4-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzamide
CID 18775347

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one (CID 9348524) is 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one is O=C1C[NH+](CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CCN1.
What is the InChIKey of 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one?
The InChIKey is WEBKSWVQGPHTRJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21N3O3/c24-19-12-22(11-10-21-19)13-20(25)23-16-8-4-5-9-18(16)26-14-17(23)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one?
4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one has a molecular weight of 352.41 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperazin-4-ium-2-one is sourced from PubChem (CID 9348524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).