(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C28H31FN2O4 — CID 59635735

IUPAC(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2cccc(F)c2)OC1=O
InChIInChI=1S/C28H31FN2O4/c1-19(20-8-10-21(11-9-20)22-12-13-25(32)30(4)17-22)31-15-14-28(35-26(31)33,18-27(2,3)34)23-6-5-7-24(29)16-23/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyIZLBNAKLUXOMNU-VKGTZQKMSA-N
MW478.56 g/mol
LogP5.15
Rot. Bonds6

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

(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 59635735) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID59635735
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2cccc(F)c2)OC1=O
InChIInChI=1S/C28H31FN2O4/c1-19(20-8-10-21(11-9-20)22-12-13-25(32)30(4)17-22)31-15-14-28(35-26(31)33,18-27(2,3)34)23-6-5-7-24(29)16-23/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyIZLBNAKLUXOMNU-VKGTZQKMSA-N
XLogP5.15
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 59635735) is (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2cccc(F)c2)OC1=O.
What is the InChIKey of (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is IZLBNAKLUXOMNU-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-19(20-8-10-21(11-9-20)22-12-13-25(32)30(4)17-22)31-15-14-28(35-26(31)33,18-27(2,3)34)23-6-5-7-24(29)16-23/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1.
What are the key properties of (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 478.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 59635735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).