3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C17H16FNOS — CID 171974363

IUPAC3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3cc4cccnc4cc3F)CC1CCC2
InChIInChI=1S/C17H16FNOS/c18-16-10-17-11(3-2-6-19-17)9-15(16)12-7-13-4-1-5-14(8-12)21(13)20/h2-3,6-7,9-10,13-14H,1,4-5,8H2
InChIKeyMJAXPYJLCHYVFC-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.83
Rot. Bonds1

About 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974363) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974363
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3cc4cccnc4cc3F)CC1CCC2
InChIInChI=1S/C17H16FNOS/c18-16-10-17-11(3-2-6-19-17)9-15(16)12-7-13-4-1-5-14(8-12)21(13)20/h2-3,6-7,9-10,13-14H,1,4-5,8H2
InChIKeyMJAXPYJLCHYVFC-UHFFFAOYSA-N
XLogP3.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-quinolin-4-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974601
6-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-7-fluoroquinoline
CID 171968784
3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974178
7-fluoro-6-(furan-3-yl)quinoline
CID 166320278
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974488
3-(7-fluoroquinolin-6-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962848
3-fluoro-2-[(7-fluoroquinolin-6-yl)methylamino]cyclohexan-1-ol
CID 177146065
ethane;6-ethyl-7-fluoroquinoline
CID 142320503
7-fluoroquinoline-6-carboxylic acid
CID 77174821
1-[(7-fluoroquinolin-6-yl)methyl]-2-phenylhydrazine
CID 169385532
7-cyclopentylquinoline
CID 150521921
7H-benzo[g]quinolin-6-one
CID 176718507

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974363) is 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is O=S1C2C=C(c3cc4cccnc4cc3F)CC1CCC2.
What is the InChIKey of 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is MJAXPYJLCHYVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-16-10-17-11(3-2-6-19-17)9-15(16)12-7-13-4-1-5-14(8-12)21(13)20/h2-3,6-7,9-10,13-14H,1,4-5,8H2.
What are the key properties of 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 301.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoroquinolin-6-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).