6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C17H18FN3O2 — CID 167997330

IUPAC6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccccc3)no2)CNC2CCC(F)CC12
InChIInChI=1S/C17H18FN3O2/c18-11-6-7-14-12(8-11)15(22)13(9-19-14)17-20-16(21-23-17)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2
InChIKeyRAEDTYSZOHBQSZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.50
Rot. Bonds2

About 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 167997330) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID167997330
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1C(c2nc(-c3ccccc3)no2)CNC2CCC(F)CC12
InChIInChI=1S/C17H18FN3O2/c18-11-6-7-14-12(8-11)15(22)13(9-19-14)17-20-16(21-23-17)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2
InChIKeyRAEDTYSZOHBQSZ-UHFFFAOYSA-N
XLogP2.50
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 167997330) is 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is O=C1C(c2nc(-c3ccccc3)no2)CNC2CCC(F)CC12.
What is the InChIKey of 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is RAEDTYSZOHBQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-11-6-7-14-12(8-11)15(22)13(9-19-14)17-20-16(21-23-17)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2.
What are the key properties of 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 315.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 167997330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).