6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile

C28H28FN3O3 — CID 58109343

IUPAC6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28FN3O3/c1-19(21-5-7-22(8-6-21)25-13-4-20(16-30)17-31-25)32-15-14-28(35-26(32)33,18-27(2,3)34)23-9-11-24(29)12-10-23/h4-13,17,19,34H,14-15,18H2,1-3H3/t19-,28-/m0/s1
InChIKeyBLMDRQSOKYWENR-VKGTZQKMSA-N
MW473.55 g/mol
LogP5.72
Rot. Bonds6

About 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile

6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 58109343) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
PubChem CID58109343
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28FN3O3/c1-19(21-5-7-22(8-6-21)25-13-4-20(16-30)17-31-25)32-15-14-28(35-26(32)33,18-27(2,3)34)23-9-11-24(29)12-10-23/h4-13,17,19,34H,14-15,18H2,1-3H3/t19-,28-/m0/s1
InChIKeyBLMDRQSOKYWENR-VKGTZQKMSA-N
XLogP5.72
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile (CID 58109343) is 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile is C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is BLMDRQSOKYWENR-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-19(21-5-7-22(8-6-21)25-13-4-20(16-30)17-31-25)32-15-14-28(35-26(32)33,18-27(2,3)34)23-9-11-24(29)12-10-23/h4-13,17,19,34H,14-15,18H2,1-3H3/t19-,28-/m0/s1.
What are the key properties of 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 473.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-1-[(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58109343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).