3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal

C21H22BrNO3 — CID 90711473

IUPAC3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
SMILESCC(c1ccc(Br)cc1)N1CCC(CCC=O)(c2ccccc2)OC1=O
InChIInChI=1S/C21H22BrNO3/c1-16(17-8-10-19(22)11-9-17)23-14-13-21(12-5-15-24,26-20(23)25)18-6-3-2-4-7-18/h2-4,6-11,15-16H,5,12-14H2,1H3
InChIKeyPRVYJOXPELOARS-UHFFFAOYSA-N
MW416.32 g/mol
LogP5.23
Rot. Bonds6

About 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal

3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal (PubChem CID 90711473) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal.

Molecular Properties

Compound Name3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
PubChem CID90711473
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
SMILESCC(c1ccc(Br)cc1)N1CCC(CCC=O)(c2ccccc2)OC1=O
InChIInChI=1S/C21H22BrNO3/c1-16(17-8-10-19(22)11-9-17)23-14-13-21(12-5-15-24,26-20(23)25)18-6-3-2-4-7-18/h2-4,6-11,15-16H,5,12-14H2,1H3
InChIKeyPRVYJOXPELOARS-UHFFFAOYSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide
CID 66858593
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601216
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109313
3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 70952824
(6R)-6-butyl-3-[(1S)-1-(4-ethenylphenyl)ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109579
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 66857258
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472941
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal?
The IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal (CID 90711473) is 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal.
What is the SMILES notation for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal?
The canonical SMILES for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal is CC(c1ccc(Br)cc1)N1CCC(CCC=O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal?
The InChIKey is PRVYJOXPELOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-16(17-8-10-19(22)11-9-17)23-14-13-21(12-5-15-24,26-20(23)25)18-6-3-2-4-7-18/h2-4,6-11,15-16H,5,12-14H2,1H3.
What are the key properties of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal?
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal has a molecular weight of 416.32 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal is sourced from PubChem (CID 90711473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).