3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C28H31FN2O3 — CID 66858087

IUPAC3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C28H31FN2O3/c1-19-17-24(18-20(2)30-19)23-7-5-22(6-8-23)21(3)31-15-14-28(13-4-16-32,34-27(31)33)25-9-11-26(29)12-10-25/h5-12,17-18,21,32H,4,13-16H2,1-3H3/t21-,28?/m0/s1
InChIKeyFFLJPYFNNVRQRY-QDLLFRBVSA-N
MW462.57 g/mol
LogP6.08
Rot. Bonds7

About 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 66858087) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID66858087
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C28H31FN2O3/c1-19-17-24(18-20(2)30-19)23-7-5-22(6-8-23)21(3)31-15-14-28(13-4-16-32,34-27(31)33)25-9-11-26(29)12-10-25/h5-12,17-18,21,32H,4,13-16H2,1-3H3/t21-,28?/m0/s1
InChIKeyFFLJPYFNNVRQRY-QDLLFRBVSA-N
XLogP6.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one 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-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 66858087) is 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1.
What is the InChIKey of 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is FFLJPYFNNVRQRY-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-19-17-24(18-20(2)30-19)23-7-5-22(6-8-23)21(3)31-15-14-28(13-4-16-32,34-27(31)33)25-9-11-26(29)12-10-25/h5-12,17-18,21,32H,4,13-16H2,1-3H3/t21-,28?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 462.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66858087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).