3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene

C22H25BrFNO2 — CID 143887004

IUPAC3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
SMILESC=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1.Fc1ccccc1
InChIInChI=1S/C16H20BrNO2.C6H5F/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13;7-6-4-2-1-3-5-6/h4-7,12,15H,1,8-10H2,2-3H3;1-5H
InChIKeyBBKHXYBMUYEGLG-UHFFFAOYSA-N
MW434.35 g/mol
LogP6.51
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene

3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene (PubChem CID 143887004) has the molecular formula C22H25BrFNO2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
PubChem CID143887004
Molecular FormulaC22H25BrFNO2
Molecular Weight434.35 g/mol
Exact Mass433.11
IUPAC Name3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
SMILESC=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1.Fc1ccccc1
InChIInChI=1S/C16H20BrNO2.C6H5F/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13;7-6-4-2-1-3-5-6/h4-7,12,15H,1,8-10H2,2-3H3;1-5H
InChIKeyBBKHXYBMUYEGLG-UHFFFAOYSA-N
XLogP6.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
CID 91027756
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene
CID 143755694
benzene;3-[1-(4-bromophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755290
benzene;3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 143755741
3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene
CID 143755544
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 90891241
fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one
CID 143755157
3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene
CID 143755706
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[1-(4-bromophenyl)ethyl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 143865775
fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755356
3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxypropyl)-1,3-oxazinan-2-one
CID 143755351

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene (CID 143887004) is 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene is C=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1.Fc1ccccc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene?
The InChIKey is BBKHXYBMUYEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2.C6H5F/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13;7-6-4-2-1-3-5-6/h4-7,12,15H,1,8-10H2,2-3H3;1-5H.
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene?
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene has a molecular weight of 434.35 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene is sourced from PubChem (CID 143887004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).