2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile

C27H25N5O5 — CID 129201963

About 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile

2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile (PubChem CID 129201963) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile
• PubChem CID: 129201963
• Molecular Formula: C27H25N5O5
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile
• SMILES: N#CCOc1cccc(-c2cccc(CNCCC34CN(c5ccc6c(n5)NC(=O)CO6)C(O3)O4)c2)c1
• InChI: InChI=1S/C27H25N5O5/c28-10-12-34-21-6-2-5-20(14-21)19-4-1-3-18(13-19)15-29-11-9-27-17-32(26(36-27)37-27)23-8-7-22-25(30-23)31-24(33)16-35-22/h1-8,13-14,26,29H,9,11-12,15-17H2,(H,30,31,33)
• InChIKey: FJYKPTSZDVJYIQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile?

The IUPAC name of 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile (CID 129201963) is 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile is N#CCOc1cccc(-c2cccc(CNCCC34CN(c5ccc6c(n5)NC(=O)CO6)C(O3)O4)c2)c1.

What is the InChIKey of 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile?

The InChIKey is FJYKPTSZDVJYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c28-10-12-34-21-6-2-5-20(14-21)19-4-1-3-18(13-19)15-29-11-9-27-17-32(26(36-27)37-27)23-8-7-22-25(30-23)31-24(33)16-35-22/h1-8,13-14,26,29H,9,11-12,15-17H2,(H,30,31,33).

What are the key properties of 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile?

2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile has a molecular weight of 499.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-[2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-5,6-dioxa-2-azabicyclo[2.1.1]hexan-4-yl]ethylamino]methyl]phenyl]phenoxy]acetonitrile is sourced from PubChem (CID 129201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).