3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone

C16H17FN2OS — CID 119636905

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H17FN2OS/c17-11-1-4-14-10(7-11)8-15(21-14)16(20)19-6-5-12-2-3-13(9-19)18-12/h1,4,7-8,12-13,18H,2-3,5-6,9H2
InChIKeyCOXBLIAXKALHIY-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.01
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 119636905) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID119636905
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H17FN2OS/c17-11-1-4-14-10(7-11)8-15(21-14)16(20)19-6-5-12-2-3-13(9-19)18-12/h1,4,7-8,12-13,18H,2-3,5-6,9H2
InChIKeyCOXBLIAXKALHIY-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(4-cyclopropylidenepiperidin-1-yl)-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 121186953
[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119518600
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
[1-(5-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491040
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
[(3S)-1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 69453906
(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 11994539
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone (CID 119636905) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc(F)ccc2s1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is COXBLIAXKALHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-11-1-4-14-10(7-11)8-15(21-14)16(20)19-6-5-12-2-3-13(9-19)18-12/h1,4,7-8,12-13,18H,2-3,5-6,9H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 119636905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).