2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C23H31FN6O2 — CID 166131520

IUPAC2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1)C(C)C
InChIInChI=1S/C23H31FN6O2/c1-15(2)30(16(3)4)22(31)18-11-17(24)5-6-19(18)32-21-20(26-14-27-28-21)29-12-23(13-29)7-9-25-10-8-23/h5-6,11,14-16,25H,7-10,12-13H2,1-4H3
InChIKeyHVQZUAIJWFABNY-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.25
Rot. Bonds6

About 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 166131520) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID166131520
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1)C(C)C
InChIInChI=1S/C23H31FN6O2/c1-15(2)30(16(3)4)22(31)18-11-17(24)5-6-19(18)32-21-20(26-14-27-28-21)29-12-23(13-29)7-9-25-10-8-23/h5-6,11,14-16,25H,7-10,12-13H2,1-4H3
InChIKeyHVQZUAIJWFABNY-UHFFFAOYSA-N
XLogP3.25
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166131520) is 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1)C(C)C.
What is the InChIKey of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is HVQZUAIJWFABNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-15(2)30(16(3)4)22(31)18-11-17(24)5-6-19(18)32-21-20(26-14-27-28-21)29-12-23(13-29)7-9-25-10-8-23/h5-6,11,14-16,25H,7-10,12-13H2,1-4H3.
What are the key properties of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 442.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166131520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).