3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one

C28H38N3O4P — CID 123346830

About 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one

3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one (PubChem CID 123346830) has the molecular formula C28H38N3O4P and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one.

Molecular Properties

• Compound Name: 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
• PubChem CID: 123346830
• Molecular Formula: C28H38N3O4P
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
• SMILES: CCOP(=O)(OCC)c1nc2ccccc2n(C2CC3CCC(C2)N3C23CC4CC(CC2C4)C3)c1=O
• InChI: InChI=1S/C28H38N3O4P/c1-3-34-36(33,35-4-2)26-27(32)30(25-8-6-5-7-24(25)29-26)23-14-21-9-10-22(15-23)31(21)28-16-18-11-19(17-28)13-20(28)12-18/h5-8,18-23H,3-4,9-17H2,1-2H3
• InChIKey: CVBWYFBEARUZOC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?

The IUPAC name of 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one (CID 123346830) is 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one.

What is the SMILES notation for 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?

The canonical SMILES for 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one is CCOP(=O)(OCC)c1nc2ccccc2n(C2CC3CCC(C2)N3C23CC4CC(CC2C4)C3)c1=O.

What is the InChIKey of 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?

The InChIKey is CVBWYFBEARUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N3O4P/c1-3-34-36(33,35-4-2)26-27(32)30(25-8-6-5-7-24(25)29-26)23-14-21-9-10-22(15-23)31(21)28-16-18-11-19(17-28)13-20(28)12-18/h5-8,18-23H,3-4,9-17H2,1-2H3.

What are the key properties of 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one?

3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one has a molecular weight of 511.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one is sourced from PubChem (CID 123346830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).