3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C21H23BrFNO4 — CID 68724989

IUPAC3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC(C[C@@H](O)CO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H23BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-11-10-21(28-20(24)27,12-19(26)13-25)16-4-8-18(23)9-5-16/h2-9,14,19,25-26H,10-13H2,1H3/t14?,19-,21?/m1/s1
InChIKeyUXYULVUOOAOBIA-XGMGDGQCSA-N
MW452.32 g/mol
LogP4.13
Rot. Bonds6

About 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 68724989) has the molecular formula C21H23BrFNO4 and a molecular weight of 452.32 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID68724989
Molecular FormulaC21H23BrFNO4
Molecular Weight452.32 g/mol
Exact Mass451.08
IUPAC Name3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC(C[C@@H](O)CO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H23BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-11-10-21(28-20(24)27,12-19(26)13-25)16-4-8-18(23)9-5-16/h2-9,14,19,25-26H,10-13H2,1H3/t14?,19-,21?/m1/s1
InChIKeyUXYULVUOOAOBIA-XGMGDGQCSA-N
XLogP4.13
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 68724989) is 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is CC(c1ccc(Br)cc1)N1CCC(C[C@@H](O)CO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is UXYULVUOOAOBIA-XGMGDGQCSA-N. The full InChI is InChI=1S/C21H23BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-11-10-21(28-20(24)27,12-19(26)13-25)16-4-8-18(23)9-5-16/h2-9,14,19,25-26H,10-13H2,1H3/t14?,19-,21?/m1/s1.
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 452.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 68724989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).