(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C26H25F3N2O2 — CID 68725761

IUPAC(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H25F3N2O2/c1-17(19-4-11-23(24(29)16-19)18-2-7-21(27)8-3-18)31-15-13-26(12-14-30,33-25(31)32)20-5-9-22(28)10-6-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1
InChIKeyDCSIFJXKVQRBDX-MRDQGFSESA-N
MW454.49 g/mol
LogP5.92
Rot. Bonds6

About (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 68725761) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID68725761
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H25F3N2O2/c1-17(19-4-11-23(24(29)16-19)18-2-7-21(27)8-3-18)31-15-13-26(12-14-30,33-25(31)32)20-5-9-22(28)10-6-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1
InChIKeyDCSIFJXKVQRBDX-MRDQGFSESA-N
XLogP5.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 68725761) is (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)c(F)c1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is DCSIFJXKVQRBDX-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-17(19-4-11-23(24(29)16-19)18-2-7-21(27)8-3-18)31-15-13-26(12-14-30,33-25(31)32)20-5-9-22(28)10-6-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1.
What are the key properties of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 454.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 68725761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).