3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C21H20BrF2NO2 — CID 66857200

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H20BrF2NO2/c1-3-10-21(18-9-8-17(23)13-19(18)24)11-12-25(20(26)27-21)14(2)15-4-6-16(22)7-5-15/h3-9,13-14H,1,10-12H2,2H3/t14-,21?/m0/s1
InChIKeyMMDSAMABHXBFFB-YXWRBFHGSA-N
MW436.30 g/mol
LogP6.10
Rot. Bonds5

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 66857200) has the molecular formula C21H20BrF2NO2 and a molecular weight of 436.30 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID66857200
Molecular FormulaC21H20BrF2NO2
Molecular Weight436.30 g/mol
Exact Mass435.06
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H20BrF2NO2/c1-3-10-21(18-9-8-17(23)13-19(18)24)11-12-25(20(26)27-21)14(2)15-4-6-16(22)7-5-15/h3-9,13-14H,1,10-12H2,2H3/t14-,21?/m0/s1
InChIKeyMMDSAMABHXBFFB-YXWRBFHGSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 56.10
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-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472941
(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 66857087
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157461233
3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 68726061
4-[1-[6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]benzamide
CID 68726030
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109365
6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 66601270
(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857713
3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109247
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;molecular hydrogen
CID 143930346
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 66857200) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is MMDSAMABHXBFFB-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H20BrF2NO2/c1-3-10-21(18-9-8-17(23)13-19(18)24)11-12-25(20(26)27-21)14(2)15-4-6-16(22)7-5-15/h3-9,13-14H,1,10-12H2,2H3/t14-,21?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 436.30 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2,4-difluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66857200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).