(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C18H19BrN6O — CID 121178135

IUPAC(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C18H19BrN6O/c1-23-17(15-5-2-11(19)8-16(15)22-23)18(26)24-12-3-4-13(24)10-14(9-12)25-20-6-7-21-25/h2,5-8,12-14H,3-4,9-10H2,1H3
InChIKeyZSRFWKNHQMSVQO-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.94
Rot. Bonds2

About (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178135) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178135
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C18H19BrN6O/c1-23-17(15-5-2-11(19)8-16(15)22-23)18(26)24-12-3-4-13(24)10-14(9-12)25-20-6-7-21-25/h2,5-8,12-14H,3-4,9-10H2,1H3
InChIKeyZSRFWKNHQMSVQO-UHFFFAOYSA-N
XLogP2.94
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178135) is (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cn1nc2cc(Br)ccc2c1C(=O)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZSRFWKNHQMSVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-23-17(15-5-2-11(19)8-16(15)22-23)18(26)24-12-3-4-13(24)10-14(9-12)25-20-6-7-21-25/h2,5-8,12-14H,3-4,9-10H2,1H3.
What are the key properties of (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 415.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methylindazol-3-yl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).