1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone

C16H18FN3O2S — CID 16734642

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1F
InChIInChI=1S/C16H18FN3O2S/c1-22-12-3-2-11-14(18-23-15(11)13(12)17)16(21)20-9-8-19-6-4-10(20)5-7-19/h2-3,10H,4-9H2,1H3
InChIKeyVXAYFZPZFVZCPZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.36
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone (PubChem CID 16734642) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone
PubChem CID16734642
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1F
InChIInChI=1S/C16H18FN3O2S/c1-22-12-3-2-11-14(18-23-15(11)13(12)17)16(21)20-9-8-19-6-4-10(20)5-7-19/h2-3,10H,4-9H2,1H3
InChIKeyVXAYFZPZFVZCPZ-UHFFFAOYSA-N
XLogP2.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone (CID 16734642) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone is COc1ccc2c(C(=O)N3CCN4CCC3CC4)nsc2c1F.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone?
The InChIKey is VXAYFZPZFVZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-22-12-3-2-11-14(18-23-15(11)13(12)17)16(21)20-9-8-19-6-4-10(20)5-7-19/h2-3,10H,4-9H2,1H3.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone has a molecular weight of 335.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-(7-fluoro-6-methoxy-1,2-benzothiazol-3-yl)methanone is sourced from PubChem (CID 16734642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).