(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one

C22H23BrFNO3 — CID 59635670

IUPAC(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC2(C)CO2)(c2ccccc2F)OC1=O
InChIInChI=1S/C22H23BrFNO3/c1-15(16-7-9-17(23)10-8-16)25-12-11-22(28-20(25)26,13-21(2)14-27-21)18-5-3-4-6-19(18)24/h3-10,15H,11-14H2,1-2H3/t15-,21?,22-/m0/s1
InChIKeyDGBXKMIUKZUZOT-QEKIYOMCSA-N
MW448.33 g/mol
LogP5.57
Rot. Bonds5

About (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one (PubChem CID 59635670) has the molecular formula C22H23BrFNO3 and a molecular weight of 448.33 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
PubChem CID59635670
Molecular FormulaC22H23BrFNO3
Molecular Weight448.33 g/mol
Exact Mass447.08
IUPAC Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC2(C)CO2)(c2ccccc2F)OC1=O
InChIInChI=1S/C22H23BrFNO3/c1-15(16-7-9-17(23)10-8-16)25-12-11-22(28-20(25)26,13-21(2)14-27-21)18-5-3-4-6-19(18)24/h3-10,15H,11-14H2,1-2H3/t15-,21?,22-/m0/s1
InChIKeyDGBXKMIUKZUZOT-QEKIYOMCSA-N
XLogP5.57
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one (CID 59635670) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC2(C)CO2)(c2ccccc2F)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one?
The InChIKey is DGBXKMIUKZUZOT-QEKIYOMCSA-N. The full InChI is InChI=1S/C22H23BrFNO3/c1-15(16-7-9-17(23)10-8-16)25-12-11-22(28-20(25)26,13-21(2)14-27-21)18-5-3-4-6-19(18)24/h3-10,15H,11-14H2,1-2H3/t15-,21?,22-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one has a molecular weight of 448.33 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 59635670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).