1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide

C29H34FIN4O2 — CID 144986239

About 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide

1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide (PubChem CID 144986239) has the molecular formula C29H34FIN4O2 and a molecular weight of 616.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide
• PubChem CID: 144986239
• Molecular Formula: C29H34FIN4O2
• Molecular Weight: 616.52 g/mol
• Exact Mass: 616.17
• IUPAC Name: 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide
• SMILES: COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CCI(=O)(C5CC5)C4)cc23)CC1
• InChI: InChI=1S/C29H34FIN4O2/c1-37-26-5-3-2-4-23(26)20-10-15-34(16-11-20)27-24-18-22(35-17-14-31(36,19-35)21-6-7-21)8-9-25(24)32-28(33-27)29(30)12-13-29/h2-5,8-9,18,20-21H,6-7,10-17,19H2,1H3
• InChIKey: NGZUQRXIDWKXPP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide?

The IUPAC name of 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide (CID 144986239) is 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide.

What is the SMILES notation for 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide?

The canonical SMILES for 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CCI(=O)(C5CC5)C4)cc23)CC1.

What is the InChIKey of 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide?

The InChIKey is NGZUQRXIDWKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FIN4O2/c1-37-26-5-3-2-4-23(26)20-10-15-34(16-11-20)27-24-18-22(35-17-14-31(36,19-35)21-6-7-21)8-9-25(24)32-28(33-27)29(30)12-13-29/h2-5,8-9,18,20-21H,6-7,10-17,19H2,1H3.

What are the key properties of 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide?

1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide has a molecular weight of 616.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-1λ5,3-iodazolidine 1-oxide is sourced from PubChem (CID 144986239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).