carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine

C31H28F4N4O5 — CID 161398554

About carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine

carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine (PubChem CID 161398554) has the molecular formula C31H28F4N4O5 and a molecular weight of 612.58 g/mol. Its IUPAC name is carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine.

Molecular Properties

• Compound Name: carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine
• PubChem CID: 161398554
• Molecular Formula: C31H28F4N4O5
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.20
• IUPAC Name: carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine
• SMILES: Fc1ccc2nc(NC3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cnc2c1.O=C=O
• InChI: InChI=1S/C30H28F4N4O3.CO2/c31-19-9-10-23-24(13-19)35-14-26(36-23)37-27-17-7-8-18(27)12-20(11-17)39-15-22-28(38-41-29(22)16-5-6-16)21-3-1-2-4-25(21)40-30(32,33)34;2-1-3/h1-4,9-10,13-14,16-18,20,27H,5-8,11-12,15H2,(H,36,37)
• InChIKey: VTXSFILFXBUWKN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine?

The IUPAC name of carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine (CID 161398554) is carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine.

What is the SMILES notation for carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine?

The canonical SMILES for carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine is Fc1ccc2nc(NC3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cnc2c1.O=C=O.

What is the InChIKey of carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine?

The InChIKey is VTXSFILFXBUWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O3.CO2/c31-19-9-10-23-24(13-19)35-14-26(36-23)37-27-17-7-8-18(27)12-20(11-17)39-15-22-28(38-41-29(22)16-5-6-16)21-3-1-2-4-25(21)40-30(32,33)34;2-1-3/h1-4,9-10,13-14,16-18,20,27H,5-8,11-12,15H2,(H,36,37);.

What are the key properties of carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine?

carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine has a molecular weight of 612.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-6-fluoroquinoxalin-2-amine is sourced from PubChem (CID 161398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).