4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone

C17H16F3N3O2S — CID 143137778

IUPAC4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC23CCC13
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)25-10-1-2-11-12(9-10)26-21-14(11)15(24)23-8-7-22-6-5-16(22)4-3-13(16)23/h1-2,9,13H,3-8H2
InChIKeyFVTXNTPCZVPQNF-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds2

About 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone

4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone (PubChem CID 143137778) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone.

Molecular Properties

Compound Name4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
PubChem CID143137778
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC23CCC13
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)25-10-1-2-11-12(9-10)26-21-14(11)15(24)23-8-7-22-6-5-16(22)4-3-13(16)23/h1-2,9,13H,3-8H2
InChIKeyFVTXNTPCZVPQNF-UHFFFAOYSA-N
XLogP3.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The IUPAC name of 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone (CID 143137778) is 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone.
What is the SMILES notation for 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The canonical SMILES for 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone is O=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC23CCC13.
What is the InChIKey of 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The InChIKey is FVTXNTPCZVPQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c18-17(19,20)25-10-1-2-11-12(9-10)26-21-14(11)15(24)23-8-7-22-6-5-16(22)4-3-13(16)23/h1-2,9,13H,3-8H2.
What are the key properties of 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone has a molecular weight of 383.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diazatricyclo[6.2.0.01,4]decan-7-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone is sourced from PubChem (CID 143137778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).