4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C26H25N5O2 — CID 176991480

About 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 176991480) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• PubChem CID: 176991480
• Molecular Formula: C26H25N5O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.20
• IUPAC Name: 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
• SMILES: COc1cccc2cc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)[nH]c12
• InChI: InChI=1S/C26H25N5O2/c1-32-24-4-2-3-19-11-22(31-25(19)24)20-12-23-26(30-14-20)33-21(16-29-23)15-28-10-9-17-5-7-18(13-27)8-6-17/h2-8,11-12,14,21,28-29,31H,9-10,15-16H2,1H3/t21-/m1/s1
• InChIKey: UTQSAMHJQMEKKX-OAQYLSRUSA-N
• XLogP: 4.12
• TPSA: 94.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The IUPAC name of 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 176991480) is 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is COc1cccc2cc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)[nH]c12.

What is the InChIKey of 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

The InChIKey is UTQSAMHJQMEKKX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-32-24-4-2-3-19-11-22(31-25(19)24)20-12-23-26(30-14-20)33-21(16-29-23)15-28-10-9-17-5-7-18(13-27)8-6-17/h2-8,11-12,14,21,28-29,31H,9-10,15-16H2,1H3/t21-/m1/s1.

What are the key properties of 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?

4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 439.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3R)-7-(7-methoxy-1H-indol-2-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176991480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).