[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone

C24H28FN5O — CID 169104432

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3ccc(F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H28FN5O/c25-19-5-3-15(4-6-19)17-7-23(8-17)11-29(12-23)22(31)30-13-24(14-30)9-18(10-24)21-26-20(27-28-21)16-1-2-16/h3-6,16-18H,1-2,7-14H2,(H,26,27,28)
InChIKeyCCAMBHXUBYQVQH-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.00
Rot. Bonds3

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104432) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104432
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3ccc(F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C24H28FN5O/c25-19-5-3-15(4-6-19)17-7-23(8-17)11-29(12-23)22(31)30-13-24(14-30)9-18(10-24)21-26-20(27-28-21)16-1-2-16/h3-6,16-18H,1-2,7-14H2,(H,26,27,28)
InChIKeyCCAMBHXUBYQVQH-UHFFFAOYSA-N
XLogP4.00
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104432) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3ccc(F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is CCAMBHXUBYQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c25-19-5-3-15(4-6-19)17-7-23(8-17)11-29(12-23)22(31)30-13-24(14-30)9-18(10-24)21-26-20(27-28-21)16-1-2-16/h3-6,16-18H,1-2,7-14H2,(H,26,27,28).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).