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

C28H31FN2O4 — CID 119057307

IUPAC(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCCn1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1=O
InChIInChI=1S/C28H31FN2O4/c1-3-30-17-4-6-25(26(30)33)22-9-7-21(8-10-22)20(2)31-18-16-28(15-5-19-32,35-27(31)34)23-11-13-24(29)14-12-23/h4,6-14,17,20,32H,3,5,15-16,18-19H2,1-2H3/t20-,28+/m0/s1
InChIKeyWATDXFIDOYXXSI-WTYVLRPYSA-N
MW478.56 g/mol
LogP5.25
Rot. Bonds8

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

(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 119057307) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID119057307
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCCn1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1=O
InChIInChI=1S/C28H31FN2O4/c1-3-30-17-4-6-25(26(30)33)22-9-7-21(8-10-22)20(2)31-18-16-28(15-5-19-32,35-27(31)34)23-11-13-24(29)14-12-23/h4,6-14,17,20,32H,3,5,15-16,18-19H2,1-2H3/t20-,28+/m0/s1
InChIKeyWATDXFIDOYXXSI-WTYVLRPYSA-N
XLogP5.25
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 119057307) is (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is CCn1cccc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccc(F)cc4)OC3=O)cc2)c1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is WATDXFIDOYXXSI-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-3-30-17-4-6-25(26(30)33)22-9-7-21(8-10-22)20(2)31-18-16-28(15-5-19-32,35-27(31)34)23-11-13-24(29)14-12-23/h4,6-14,17,20,32H,3,5,15-16,18-19H2,1-2H3/t20-,28+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 478.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 119057307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).