8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one

C28H22F3N3O3 — CID 165046416

IUPAC8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one
SMILESCCCCC(=O)Cc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H22F3N3O3/c1-2-3-7-22(35)14-20-10-8-18(15-32-20)17-9-11-24-23(12-17)26-25(16-33-24)37-27(36)34(26)21-6-4-5-19(13-21)28(29,30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3
InChIKeyOYZDJXYEOHEMCE-UHFFFAOYSA-N
MW505.50 g/mol
LogP6.51
Rot. Bonds7

About 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one

8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one (PubChem CID 165046416) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one
PubChem CID165046416
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one
SMILESCCCCC(=O)Cc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H22F3N3O3/c1-2-3-7-22(35)14-20-10-8-18(15-32-20)17-9-11-24-23(12-17)26-25(16-33-24)37-27(36)34(26)21-6-4-5-19(13-21)28(29,30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3
InChIKeyOYZDJXYEOHEMCE-UHFFFAOYSA-N
XLogP6.51
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one?
The IUPAC name of 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one (CID 165046416) is 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one.
What is the SMILES notation for 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one?
The canonical SMILES for 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one is CCCCC(=O)Cc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one?
The InChIKey is OYZDJXYEOHEMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c1-2-3-7-22(35)14-20-10-8-18(15-32-20)17-9-11-24-23(12-17)26-25(16-33-24)37-27(36)34(26)21-6-4-5-19(13-21)28(29,30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3.
What are the key properties of 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one?
8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one has a molecular weight of 505.50 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-oxohexyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one is sourced from PubChem (CID 165046416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).