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

C21H23BrFNO3 — CID 68727354

IUPAC(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one
SMILESC[C@H]1C[C@](CCO)(c2ccc(F)cc2)OC(=O)N1[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrFNO3/c1-14-13-21(11-12-25,17-5-9-19(23)10-6-17)27-20(26)24(14)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-,21+/m0/s1
InChIKeyCERIMNKGQLUDEA-VFCRVFHLSA-N
MW436.32 g/mol
LogP5.16
Rot. Bonds5

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

(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one (PubChem CID 68727354) has the molecular formula C21H23BrFNO3 and a molecular weight of 436.32 g/mol. Its IUPAC name is (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one
PubChem CID68727354
Molecular FormulaC21H23BrFNO3
Molecular Weight436.32 g/mol
Exact Mass435.08
IUPAC Name(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one
SMILESC[C@H]1C[C@](CCO)(c2ccc(F)cc2)OC(=O)N1[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrFNO3/c1-14-13-21(11-12-25,17-5-9-19(23)10-6-17)27-20(26)24(14)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-,21+/m0/s1
InChIKeyCERIMNKGQLUDEA-VFCRVFHLSA-N
XLogP5.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one (CID 68727354) is (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one is C[C@H]1C[C@](CCO)(c2ccc(F)cc2)OC(=O)N1[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one?
The InChIKey is CERIMNKGQLUDEA-VFCRVFHLSA-N. The full InChI is InChI=1S/C21H23BrFNO3/c1-14-13-21(11-12-25,17-5-9-19(23)10-6-17)27-20(26)24(14)15(2)16-3-7-18(22)8-4-16/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15-,21+/m0/s1.
What are the key properties of (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one?
(4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one has a molecular weight of 436.32 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68727354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).