5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone

C16H17FN4O — CID 136570629

IUPAC5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cnnn1-c1cccc(F)c1)N1CCCC12CCC2
InChIInChI=1S/C16H17FN4O/c17-12-4-1-5-13(10-12)21-14(11-18-19-21)15(22)20-9-3-8-16(20)6-2-7-16/h1,4-5,10-11H,2-3,6-9H2
InChIKeyBSAJJHHKQSBYQE-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.57
Rot. Bonds2

About 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone

5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone (PubChem CID 136570629) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone
PubChem CID136570629
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cnnn1-c1cccc(F)c1)N1CCCC12CCC2
InChIInChI=1S/C16H17FN4O/c17-12-4-1-5-13(10-12)21-14(11-18-19-21)15(22)20-9-3-8-16(20)6-2-7-16/h1,4-5,10-11H,2-3,6-9H2
InChIKeyBSAJJHHKQSBYQE-UHFFFAOYSA-N
XLogP2.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone?
The IUPAC name of 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone (CID 136570629) is 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone.
What is the SMILES notation for 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone?
The canonical SMILES for 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone is O=C(c1cnnn1-c1cccc(F)c1)N1CCCC12CCC2.
What is the InChIKey of 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone?
The InChIKey is BSAJJHHKQSBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c17-12-4-1-5-13(10-12)21-14(11-18-19-21)15(22)20-9-3-8-16(20)6-2-7-16/h1,4-5,10-11H,2-3,6-9H2.
What are the key properties of 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone?
5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone has a molecular weight of 300.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 136570629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).