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

C28H31FN2O3 — CID 58109497

IUPAC(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C28H31FN2O3/c1-19-17-23(13-15-30-19)22-7-5-21(6-8-22)20(2)31-16-14-28(34-26(31)32,18-27(3,4)33)24-9-11-25(29)12-10-24/h5-13,15,17,20,33H,14,16,18H2,1-4H3/t20-,28-/m0/s1
InChIKeyYWGVOHXMCPUUOM-MMTVBGGISA-N
MW462.57 g/mol
LogP6.16
Rot. Bonds6

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

(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109497) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109497
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C28H31FN2O3/c1-19-17-23(13-15-30-19)22-7-5-21(6-8-22)20(2)31-16-14-28(34-26(31)32,18-27(3,4)33)24-9-11-25(29)12-10-24/h5-13,15,17,20,33H,14,16,18H2,1-4H3/t20-,28-/m0/s1
InChIKeyYWGVOHXMCPUUOM-MMTVBGGISA-N
XLogP6.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109497) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)ccn1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is YWGVOHXMCPUUOM-MMTVBGGISA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-19-17-23(13-15-30-19)22-7-5-21(6-8-22)20(2)31-16-14-28(34-26(31)32,18-27(3,4)33)24-9-11-25(29)12-10-24/h5-13,15,17,20,33H,14,16,18H2,1-4H3/t20-,28-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 462.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).