1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone

C16H17F3N4O2 — CID 11596464

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESO=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)25-11-1-2-12-13(9-11)20-21-14(12)15(24)23-8-7-22-5-3-10(23)4-6-22/h1-2,9-10H,3-8H2,(H,20,21)
InChIKeyNWQFDFPTWNATRN-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.38
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone (PubChem CID 11596464) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
PubChem CID11596464
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESO=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)25-11-1-2-12-13(9-11)20-21-14(12)15(24)23-8-7-22-5-3-10(23)4-6-22/h1-2,9-10H,3-8H2,(H,20,21)
InChIKeyNWQFDFPTWNATRN-UHFFFAOYSA-N
XLogP2.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone (CID 11596464) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone is O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The InChIKey is NWQFDFPTWNATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)25-11-1-2-12-13(9-11)20-21-14(12)15(24)23-8-7-22-5-3-10(23)4-6-22/h1-2,9-10H,3-8H2,(H,20,21).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone has a molecular weight of 354.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone is sourced from PubChem (CID 11596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).