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

C23H22F2N4O3 — CID 69007146

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

4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one (PubChem CID 69007146) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
• PubChem CID: 69007146
• Molecular Formula: C23H22F2N4O3
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
• SMILES: COc1cc(C=C2OCCN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H22F2N4O3/c1-14-12-28(13-26-14)18-6-4-16(10-19(18)31-3)11-20-23(30)29(8-9-32-20)15(2)17-5-7-21(24)27-22(17)25/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
• InChIKey: UPONCQZIHNSSEO-HNNXBMFYSA-N
• XLogP: 3.82
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.82
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 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one?

The IUPAC name of 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one (CID 69007146) is 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one.

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

The canonical SMILES for 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one is COc1cc(C=C2OCCN([C@@H](C)c3ccc(F)nc3F)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is UPONCQZIHNSSEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14-12-28(13-26-14)18-6-4-16(10-19(18)31-3)11-20-23(30)29(8-9-32-20)15(2)17-5-7-21(24)27-22(17)25/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1.

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

4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one has a molecular weight of 440.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one is sourced from PubChem (CID 69007146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).