8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C22H22F3IN4O3 — CID 137434410

About 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 137434410) has the molecular formula C22H22F3IN4O3 and a molecular weight of 574.34 g/mol. Its IUPAC name is 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 137434410
• Molecular Formula: C22H22F3IN4O3
• Molecular Weight: 574.34 g/mol
• Exact Mass: 574.07
• IUPAC Name: 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(I)cc(CC(F)(F)F)cc3c2C)n1
• InChI: InChI=1S/C22H22F3IN4O3/c1-12-15-9-14(11-22(23,24)25)10-16(26)18(15)28-19(17(12)20-27-13(2)29-33-20)30-5-3-21(4-6-30)31-7-8-32-21/h9-10H,3-8,11H2,1-2H3
• InChIKey: PVRUDQWXOAMFKO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 73.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.34
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 137434410) is 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(I)cc(CC(F)(F)F)cc3c2C)n1.

What is the InChIKey of 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is PVRUDQWXOAMFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3IN4O3/c1-12-15-9-14(11-22(23,24)25)10-16(26)18(15)28-19(17(12)20-27-13(2)29-33-20)30-5-3-21(4-6-30)31-7-8-32-21/h9-10H,3-8,11H2,1-2H3.

What are the key properties of 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?

8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 574.34 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-iodo-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 137434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).