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

C26H24F3NO3 — CID 53361128

IUPAC(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
InChIKeySLSMHOGJKAPYQU-QLXKLKPCSA-N
MW455.48 g/mol
LogP5.95
Rot. Bonds6

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

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (PubChem CID 53361128) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
PubChem CID53361128
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
InChIKeySLSMHOGJKAPYQU-QLXKLKPCSA-N
XLogP5.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (CID 53361128) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The InChIKey is SLSMHOGJKAPYQU-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one has a molecular weight of 455.48 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 53361128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).