5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C32H32FN3O — CID 167172454

IUPAC5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1ccc2cc(N3CCC4(C=C(c5c(-c6c(C)cc(F)cc6C)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C32H32FN3O/c1-19-14-25(33)15-20(2)28(19)30-29(31(37-35-30)22-6-7-22)24-17-32(18-24)10-12-36(13-11-32)26-8-9-27-23(16-26)5-4-21(3)34-27/h4-5,8-9,14-17,22H,6-7,10-13,18H2,1-3H3
InChIKeyQESYTKWFTSTLRP-UHFFFAOYSA-N
MW493.63 g/mol
LogP7.91
Rot. Bonds4

About 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 167172454) has the molecular formula C32H32FN3O and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
PubChem CID167172454
Molecular FormulaC32H32FN3O
Molecular Weight493.63 g/mol
Exact Mass493.25
IUPAC Name5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1ccc2cc(N3CCC4(C=C(c5c(-c6c(C)cc(F)cc6C)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C32H32FN3O/c1-19-14-25(33)15-20(2)28(19)30-29(31(37-35-30)22-6-7-22)24-17-32(18-24)10-12-36(13-11-32)26-8-9-27-23(16-26)5-4-21(3)34-27/h4-5,8-9,14-17,22H,6-7,10-13,18H2,1-3H3
InChIKeyQESYTKWFTSTLRP-UHFFFAOYSA-N
XLogP7.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 167172454) is 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is Cc1ccc2cc(N3CCC4(C=C(c5c(-c6c(C)cc(F)cc6C)noc5C5CC5)C4)CC3)ccc2n1.
What is the InChIKey of 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The InChIKey is QESYTKWFTSTLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O/c1-19-14-25(33)15-20(2)28(19)30-29(31(37-35-30)22-6-7-22)24-17-32(18-24)10-12-36(13-11-32)26-8-9-27-23(16-26)5-4-21(3)34-27/h4-5,8-9,14-17,22H,6-7,10-13,18H2,1-3H3.
What are the key properties of 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 493.63 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(4-fluoro-2,6-dimethylphenyl)-4-[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 167172454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).