4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine

C22H23FN6O — CID 57405855

IUPAC4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(-n3cc(-c4n[nH]c5cc(F)ccc45)nn3)cc2)CCO1
InChIInChI=1S/C22H23FN6O/c1-22(2)14-28(9-10-30-22)12-15-3-6-17(7-4-15)29-13-20(25-27-29)21-18-8-5-16(23)11-19(18)24-26-21/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,24,26)
InChIKeyFWDXJZGPTXNPRN-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.56
Rot. Bonds4

About 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine

4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine (PubChem CID 57405855) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine
PubChem CID57405855
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2ccc(-n3cc(-c4n[nH]c5cc(F)ccc45)nn3)cc2)CCO1
InChIInChI=1S/C22H23FN6O/c1-22(2)14-28(9-10-30-22)12-15-3-6-17(7-4-15)29-13-20(25-27-29)21-18-8-5-16(23)11-19(18)24-26-21/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,24,26)
InChIKeyFWDXJZGPTXNPRN-UHFFFAOYSA-N
XLogP3.56
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine (CID 57405855) is 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine is CC1(C)CN(Cc2ccc(-n3cc(-c4n[nH]c5cc(F)ccc45)nn3)cc2)CCO1.
What is the InChIKey of 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine?
The InChIKey is FWDXJZGPTXNPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-22(2)14-28(9-10-30-22)12-15-3-6-17(7-4-15)29-13-20(25-27-29)21-18-8-5-16(23)11-19(18)24-26-21/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,24,26).
What are the key properties of 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine?
4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine has a molecular weight of 406.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(6-fluoro-1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 57405855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).