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

C26H25F3N2O2 — CID 53473235

IUPAC(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H25F3N2O2/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1
InChIKeyJSLCIPMQVPVXCO-MRDQGFSESA-N
MW454.49 g/mol
LogP5.92
Rot. Bonds6

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

(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 53473235) 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-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID53473235
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H25F3N2O2/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20/h2-11,16-17H,12-15,30H2,1H3/t17-,26+/m0/s1
InChIKeyJSLCIPMQVPVXCO-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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Related Compounds

Sha-68
CID 11374217
(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53361128
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473134
US8592410, Comparator 8
CID 53473135
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473136
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473137
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473138
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473230
(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473231
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473232
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
1-(2-((R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)ethyl)urea
CID 53473321

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 53473235) is (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is JSLCIPMQVPVXCO-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20/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-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)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-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 53473235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).