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

C28H31FN2O4 — CID 44625845

IUPAC(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(34-4)30-17-22)31-16-15-28(35-26(31)32,18-27(2,3)33)23-10-12-24(29)13-11-23/h5-14,17,19,33H,15-16,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyYVGHFCWWZWYPHQ-VKGTZQKMSA-N
MW478.56 g/mol
LogP5.86
Rot. Bonds7

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

(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 44625845) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID44625845
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(34-4)30-17-22)31-16-15-28(35-26(31)32,18-27(2,3)33)23-10-12-24(29)13-11-23/h5-14,17,19,33H,15-16,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyYVGHFCWWZWYPHQ-VKGTZQKMSA-N
XLogP5.86
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(6-methoxy-3-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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 44625845) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-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-(6-methoxy-3-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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cn1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is YVGHFCWWZWYPHQ-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(34-4)30-17-22)31-16-15-28(35-26(31)32,18-27(2,3)33)23-10-12-24(29)13-11-23/h5-14,17,19,33H,15-16,18H2,1-4H3/t19-,28-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 478.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 44625845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).