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

C27H27F2NO3 — CID 53473135

IUPAC(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
InChIKeyPDBVUENMKQBWQZ-UZTOHYMASA-N
MW451.51 g/mol
LogP6.20
Rot. Bonds7

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

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 53473135) has the molecular formula C27H27F2NO3 and a molecular weight of 451.51 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID53473135
Molecular FormulaC27H27F2NO3
Molecular Weight451.51 g/mol
Exact Mass451.20
IUPAC Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
InChIKeyPDBVUENMKQBWQZ-UZTOHYMASA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 53473135) is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is PDBVUENMKQBWQZ-UZTOHYMASA-N. The full InChI is InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 451.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 53473135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).