2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide

C20H20BrFN2O3 — CID 58109449

IUPAC2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H20BrFN2O3/c1-13(14-2-6-16(21)7-3-14)24-11-10-20(12-18(23)25,27-19(24)26)15-4-8-17(22)9-5-15/h2-9,13H,10-12H2,1H3,(H2,23,25)/t13-,20-/m0/s1
InChIKeyAFCCRPMWCRFWJG-RBZFPXEDSA-N
MW435.29 g/mol
LogP4.26
Rot. Bonds5

About 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide

2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide (PubChem CID 58109449) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide.

Molecular Properties

Compound Name2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide
PubChem CID58109449
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H20BrFN2O3/c1-13(14-2-6-16(21)7-3-14)24-11-10-20(12-18(23)25,27-19(24)26)15-4-8-17(22)9-5-15/h2-9,13H,10-12H2,1H3,(H2,23,25)/t13-,20-/m0/s1
InChIKeyAFCCRPMWCRFWJG-RBZFPXEDSA-N
XLogP4.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide?
The IUPAC name of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide (CID 58109449) is 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide.
What is the SMILES notation for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide?
The canonical SMILES for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide?
The InChIKey is AFCCRPMWCRFWJG-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c1-13(14-2-6-16(21)7-3-14)24-11-10-20(12-18(23)25,27-19(24)26)15-4-8-17(22)9-5-15/h2-9,13H,10-12H2,1H3,(H2,23,25)/t13-,20-/m0/s1.
What are the key properties of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide?
2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide has a molecular weight of 435.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]acetamide is sourced from PubChem (CID 58109449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).