1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C15H17ClN4O — CID 121326026

IUPAC1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C15H17ClN4O/c1-9(21)19-7-12-3-2-11(19)8-20(12)15-5-10(16)4-14-13(15)6-17-18-14/h4-6,11-12H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyAPPNUGSTCWXZKE-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.42
Rot. Bonds1

About 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 121326026) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
PubChem CID121326026
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C15H17ClN4O/c1-9(21)19-7-12-3-2-11(19)8-20(12)15-5-10(16)4-14-13(15)6-17-18-14/h4-6,11-12H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyAPPNUGSTCWXZKE-UHFFFAOYSA-N
XLogP2.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The IUPAC name of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 121326026) is 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The canonical SMILES for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is CC(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12.
What is the InChIKey of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The InChIKey is APPNUGSTCWXZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9(21)19-7-12-3-2-11(19)8-20(12)15-5-10(16)4-14-13(15)6-17-18-14/h4-6,11-12H,2-3,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 304.78 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-1H-indazol-4-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 121326026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).