3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile

C21H16FN3O2 — CID 11210631

IUPAC3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)o3)nc2C1
InChIInChI=1S/C21H16FN3O2/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3
InChIKeyJXJWBMHKOFUTKF-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.57
Rot. Bonds2

About 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile

3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile (PubChem CID 11210631) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile
PubChem CID11210631
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)o3)nc2C1
InChIInChI=1S/C21H16FN3O2/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3
InChIKeyJXJWBMHKOFUTKF-UHFFFAOYSA-N
XLogP4.57
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile (CID 11210631) is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile is CC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)o3)nc2C1.
What is the InChIKey of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is JXJWBMHKOFUTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile?
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile has a molecular weight of 361.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-oxazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 11210631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).