3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile

C29H30FN3O2 — CID 58109190

IUPAC3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)C#N)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C29H30FN3O2/c1-20-17-24(13-15-32-20)23-7-5-22(6-8-23)21(2)33-16-14-29(35-27(33)34,18-28(3,4)19-31)25-9-11-26(30)12-10-25/h5-13,15,17,21H,14,16,18H2,1-4H3/t21-,29-/m0/s1
InChIKeyIBLOOESERLRJGF-LGGPFLRQSA-N
MW471.58 g/mol
LogP6.93
Rot. Bonds6

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

3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile (PubChem CID 58109190) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
PubChem CID58109190
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)C#N)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C29H30FN3O2/c1-20-17-24(13-15-32-20)23-7-5-22(6-8-23)21(2)33-16-14-29(35-27(33)34,18-28(3,4)19-31)25-9-11-26(30)12-10-25/h5-13,15,17,21H,14,16,18H2,1-4H3/t21-,29-/m0/s1
InChIKeyIBLOOESERLRJGF-LGGPFLRQSA-N
XLogP6.93
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile (CID 58109190) is 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)C#N)(c4ccc(F)cc4)OC3=O)cc2)ccn1.
What is the InChIKey of 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The InChIKey is IBLOOESERLRJGF-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-20-17-24(13-15-32-20)23-7-5-22(6-8-23)21(2)33-16-14-29(35-27(33)34,18-28(3,4)19-31)25-9-11-26(30)12-10-25/h5-13,15,17,21H,14,16,18H2,1-4H3/t21-,29-/m0/s1.
What are the key properties of 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile has a molecular weight of 471.58 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 58109190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).