(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C21H20BrF2NO2 — CID 66857087

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

About (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 66857087) has the molecular formula C21H20BrF2NO2 and a molecular weight of 436.30 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID66857087
Molecular FormulaC21H20BrF2NO2
Molecular Weight436.30 g/mol
Exact Mass435.06
IUPAC Name(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2F)C(=O)O1
InChIInChI=1S/C21H20BrF2NO2/c1-3-10-21(15-4-7-17(23)8-5-15)11-12-25(20(26)27-21)14(2)18-9-6-16(22)13-19(18)24/h3-9,13-14H,1,10-12H2,2H3/t14-,21+/m0/s1
InChIKeyLKWGLVYNECZGBG-LHSJRXKWSA-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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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 66857087) is (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2F)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is LKWGLVYNECZGBG-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H20BrF2NO2/c1-3-10-21(15-4-7-17(23)8-5-15)11-12-25(20(26)27-21)14(2)18-9-6-16(22)13-19(18)24/h3-9,13-14H,1,10-12H2,2H3/t14-,21+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-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 (6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).