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

C27H27F2NO3 — CID 53473231

IUPAC(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O
InChIInChI=1S/C27H27F2NO3/c1-19(20-6-8-21(9-7-20)22-10-12-24(28)13-11-22)30-16-15-27(14-3-17-31,33-26(30)32)23-4-2-5-25(29)18-23/h2,4-13,18-19,31H,3,14-17H2,1H3/t19-,27+/m0/s1
InChIKeyTYERBRGKZKGLIN-UZTOHYMASA-N
MW451.51 g/mol
LogP6.20
Rot. Bonds7

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

(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 53473231) has the molecular formula C27H27F2NO3 and a molecular weight of 451.51 g/mol. Its IUPAC name is (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID53473231
Molecular FormulaC27H27F2NO3
Molecular Weight451.51 g/mol
Exact Mass451.20
IUPAC Name(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O
InChIInChI=1S/C27H27F2NO3/c1-19(20-6-8-21(9-7-20)22-10-12-24(28)13-11-22)30-16-15-27(14-3-17-31,33-26(30)32)23-4-2-5-25(29)18-23/h2,4-13,18-19,31H,3,14-17H2,1H3/t19-,27+/m0/s1
InChIKeyTYERBRGKZKGLIN-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)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 53473231) is (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O.
What is the InChIKey of (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is TYERBRGKZKGLIN-UZTOHYMASA-N. The full InChI is InChI=1S/C27H27F2NO3/c1-19(20-6-8-21(9-7-20)22-10-12-24(28)13-11-22)30-16-15-27(14-3-17-31,33-26(30)32)23-4-2-5-25(29)18-23/h2,4-13,18-19,31H,3,14-17H2,1H3/t19-,27+/m0/s1.
What are the key properties of (6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-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)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 53473231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).