8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

C24H24F3N5O5 — CID 166476207

About 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476207) has the molecular formula C24H24F3N5O5 and a molecular weight of 519.48 g/mol. Its IUPAC name is 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

• Compound Name: 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
• PubChem CID: 166476207
• Molecular Formula: C24H24F3N5O5
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.17
• IUPAC Name: 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
• SMILES: COc1cc2c(cc1OC1CCOC1)/c(=N/C(C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1n2CCN1
• InChI: InChI=1S/C24H24F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)29-22-18-10-21(37-17-3-6-36-12-17)20(35-2)11-19(18)31-5-4-28-23(31)30-22/h7-11,13,17H,3-6,12H2,1-2H3,(H,28,29,30)
• InChIKey: XSOHAUOWBHWRRF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?

The IUPAC name of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (CID 166476207) is 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

What is the SMILES notation for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?

The canonical SMILES for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is COc1cc2c(cc1OC1CCOC1)/c(=N/C(C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1n2CCN1.

What is the InChIKey of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?

The InChIKey is XSOHAUOWBHWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(33)34)29-22-18-10-21(37-17-3-6-36-12-17)20(35-2)11-19(18)31-5-4-28-23(31)30-22/h7-11,13,17H,3-6,12H2,1-2H3,(H,28,29,30).

What are the key properties of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?

8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine has a molecular weight of 519.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).