5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane

C23H23FN6O — CID 57406019

IUPAC5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane
SMILESFc1ccc2c(-c3cn(-c4ccc(CN5CCCCC56COC6)cc4)nn3)n[nH]c2c1
InChIInChI=1S/C23H23FN6O/c24-17-5-8-19-20(11-17)25-27-22(19)21-13-30(28-26-21)18-6-3-16(4-7-18)12-29-10-2-1-9-23(29)14-31-15-23/h3-8,11,13H,1-2,9-10,12,14-15H2,(H,25,27)
InChIKeyPXSBYWVYBQKKIT-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.70
Rot. Bonds4

About 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane

5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane (PubChem CID 57406019) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane.

Molecular Properties

Compound Name5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane
PubChem CID57406019
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane
SMILESFc1ccc2c(-c3cn(-c4ccc(CN5CCCCC56COC6)cc4)nn3)n[nH]c2c1
InChIInChI=1S/C23H23FN6O/c24-17-5-8-19-20(11-17)25-27-22(19)21-13-30(28-26-21)18-6-3-16(4-7-18)12-29-10-2-1-9-23(29)14-31-15-23/h3-8,11,13H,1-2,9-10,12,14-15H2,(H,25,27)
InChIKeyPXSBYWVYBQKKIT-UHFFFAOYSA-N
XLogP3.70
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane?
The IUPAC name of 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane (CID 57406019) is 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane.
What is the SMILES notation for 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane?
The canonical SMILES for 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane is Fc1ccc2c(-c3cn(-c4ccc(CN5CCCCC56COC6)cc4)nn3)n[nH]c2c1.
What is the InChIKey of 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane?
The InChIKey is PXSBYWVYBQKKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-17-5-8-19-20(11-17)25-27-22(19)21-13-30(28-26-21)18-6-3-16(4-7-18)12-29-10-2-1-9-23(29)14-31-15-23/h3-8,11,13H,1-2,9-10,12,14-15H2,(H,25,27).
What are the key properties of 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane?
5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane has a molecular weight of 418.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-oxa-5-azaspiro[3.5]nonane is sourced from PubChem (CID 57406019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).