(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

C24H24F2N4O3 — CID 68719011

About (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one

(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (PubChem CID 68719011) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

Molecular Properties

• Compound Name: (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• PubChem CID: 68719011
• Molecular Formula: C24H24F2N4O3
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.18
• IUPAC Name: (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
• SMILES: COc1cc(C=C2O[C@@H](C)CN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H24F2N4O3/c1-14-11-29(13-27-14)19-7-5-17(9-20(19)32-4)10-21-24(31)30(12-15(2)33-21)16(3)18-6-8-22(25)28-23(18)26/h5-11,13,15-16H,12H2,1-4H3/t15-,16-/m0/s1
• InChIKey: AAEZTTNHBRYTJD-HOTGVXAUSA-N
• XLogP: 4.21
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The IUPAC name of (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one (CID 68719011) is (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one.

What is the SMILES notation for (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The canonical SMILES for (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is COc1cc(C=C2O[C@@H](C)CN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

The InChIKey is AAEZTTNHBRYTJD-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-14-11-29(13-27-14)19-7-5-17(9-20(19)32-4)10-21-24(31)30(12-15(2)33-21)16(3)18-6-8-22(25)28-23(18)26/h5-11,13,15-16H,12H2,1-4H3/t15-,16-/m0/s1.

What are the key properties of (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one?

(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one has a molecular weight of 454.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one is sourced from PubChem (CID 68719011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).