8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one

C23H23F3IN5O2 — CID 156548306

About 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one

8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one (PubChem CID 156548306) has the molecular formula C23H23F3IN5O2 and a molecular weight of 585.37 g/mol. Its IUPAC name is 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one.

Molecular Properties

• Compound Name: 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
• PubChem CID: 156548306
• Molecular Formula: C23H23F3IN5O2
• Molecular Weight: 585.37 g/mol
• Exact Mass: 585.08
• IUPAC Name: 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
• SMILES: Cc1nc(NC(I)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)n(C)c(=O)n3C
• InChI: InChI=1S/C23H23F3IN5O2/c1-11-28-15-10-17-16(31(4)21(33)32(17)5)9-13(15)20(29-11)30-19(27)12-7-6-8-14(18(12)24)23(25,26)22(2,3)34/h6-10,19,34H,1-5H3,(H,28,29,30)
• InChIKey: YDSJYNHJBWAYIQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 84.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.37
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one?

The IUPAC name of 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one (CID 156548306) is 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one.

What is the SMILES notation for 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one?

The canonical SMILES for 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one is Cc1nc(NC(I)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)n(C)c(=O)n3C.

What is the InChIKey of 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one?

The InChIKey is YDSJYNHJBWAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3IN5O2/c1-11-28-15-10-17-16(31(4)21(33)32(17)5)9-13(15)20(29-11)30-19(27)12-7-6-8-14(18(12)24)23(25,26)22(2,3)34/h6-10,19,34H,1-5H3,(H,28,29,30).

What are the key properties of 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one?

8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one has a molecular weight of 585.37 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one is sourced from PubChem (CID 156548306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).