[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone

C22H26FN5O2 — CID 170565590

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone
SMILESCc1ccc(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C22H26FN5O2/c1-14-2-5-19(18(23)6-14)30-17-9-26(10-17)21(29)27-11-22(12-27)7-16(8-22)28-13-24-20(25-28)15-3-4-15/h2,5-6,13,15-17H,3-4,7-12H2,1H3
InChIKeyZYZDREOMAQVVFX-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.12
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone (PubChem CID 170565590) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone
PubChem CID170565590
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone
SMILESCc1ccc(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1
InChIInChI=1S/C22H26FN5O2/c1-14-2-5-19(18(23)6-14)30-17-9-26(10-17)21(29)27-11-22(12-27)7-16(8-22)28-13-24-20(25-28)15-3-4-15/h2,5-6,13,15-17H,3-4,7-12H2,1H3
InChIKeyZYZDREOMAQVVFX-UHFFFAOYSA-N
XLogP3.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone (CID 170565590) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone is Cc1ccc(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)c(F)c1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone?
The InChIKey is ZYZDREOMAQVVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-2-5-19(18(23)6-14)30-17-9-26(10-17)21(29)27-11-22(12-27)7-16(8-22)28-13-24-20(25-28)15-3-4-15/h2,5-6,13,15-17H,3-4,7-12H2,1H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone has a molecular weight of 411.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(2-fluoro-4-methylphenoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 170565590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).