4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one

C31H31N5O5 — CID 171521454

About 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one

4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 171521454) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 171521454
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCN3C(=O)COc4cccnc43)cc2)on1
• InChI: InChI=1S/C31H31N5O5/c1-22(40-29-9-3-5-18-38-29)30-33-15-17-35(30)20-25-19-27(41-34-25)24-12-10-23(11-13-24)7-2-4-16-36-28(37)21-39-26-8-6-14-32-31(26)36/h6,8,10-15,17,19,22,29H,3-5,9,16,18,20-21H2,1H3/t22-,29?/m0/s1
• InChIKey: UGXBOAJKXCHGOW-RBQQCVMASA-N
• XLogP: 4.75
• TPSA: 104.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 171521454) is 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCN3C(=O)COc4cccnc43)cc2)on1.

What is the InChIKey of 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is UGXBOAJKXCHGOW-RBQQCVMASA-N. The full InChI is InChI=1S/C31H31N5O5/c1-22(40-29-9-3-5-18-38-29)30-33-15-17-35(30)20-25-19-27(41-34-25)24-12-10-23(11-13-24)7-2-4-16-36-28(37)21-39-26-8-6-14-32-31(26)36/h6,8,10-15,17,19,22,29H,3-5,9,16,18,20-21H2,1H3/t22-,29?/m0/s1.

What are the key properties of 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one?

4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 553.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 171521454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).