6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane

C21H21F3N4O3 — CID 142432343

IUPAC6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane
SMILESCc1noc(-c2c(N3CCC4(CC3)OO4)nc3c(C)cc(CC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C21H21F3N4O3/c1-11-8-14(10-21(22,23)24)9-15-12(2)16(19-25-13(3)27-29-19)18(26-17(11)15)28-6-4-20(5-7-28)30-31-20/h8-9H,4-7,10H2,1-3H3
InChIKeyJEIWYSJCECTLOO-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.57
Rot. Bonds3

About 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane

6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane (PubChem CID 142432343) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane
PubChem CID142432343
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane
SMILESCc1noc(-c2c(N3CCC4(CC3)OO4)nc3c(C)cc(CC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C21H21F3N4O3/c1-11-8-14(10-21(22,23)24)9-15-12(2)16(19-25-13(3)27-29-19)18(26-17(11)15)28-6-4-20(5-7-28)30-31-20/h8-9H,4-7,10H2,1-3H3
InChIKeyJEIWYSJCECTLOO-UHFFFAOYSA-N
XLogP4.57
TPSA80.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane with MolForge

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Related Compounds

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
8-[6-ethenyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 137434191
1-[8-chloro-6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one
CID 137434132
5-(6-ethyl-8-fluoro-4-methyl-2-pyrrolidin-1-ylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;7-oxaspiro[3.5]nonan-2-amine
CID 176715531
(3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine
CID 176715488
1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 137434175
ethane;1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]pyrrolidin-3-amine
CID 176715514
1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]piperidin-4-amine
CID 142491959
1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 135329117
1-[6-cyclopropyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 137434223
1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxolan-3-yl)piperidin-4-amine
CID 135329075
1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(2S)-1-methoxybutan-2-yl]piperidin-4-amine
CID 142432306

Frequently Asked Questions

What is the IUPAC name of 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane?
The IUPAC name of 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane (CID 142432343) is 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane is Cc1noc(-c2c(N3CCC4(CC3)OO4)nc3c(C)cc(CC(F)(F)F)cc3c2C)n1.
What is the InChIKey of 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane?
The InChIKey is JEIWYSJCECTLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-11-8-14(10-21(22,23)24)9-15-12(2)16(19-25-13(3)27-29-19)18(26-17(11)15)28-6-4-20(5-7-28)30-31-20/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane?
6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane has a molecular weight of 434.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,8-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(2,2,2-trifluoroethyl)quinolin-2-yl]-1,2-dioxa-6-azaspiro[2.5]octane is sourced from PubChem (CID 142432343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).