N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride

C29H45ClFN7O3 — CID 164897302

About N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride

N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 164897302) has the molecular formula C29H45ClFN7O3 and a molecular weight of 594.18 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride
• PubChem CID: 164897302
• Molecular Formula: C29H45ClFN7O3
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.33
• IUPAC Name: N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CC(O)CNC)C(C)C)C2)C(C)C.Cl
• InChI: InChI=1S/C29H44FN7O3.ClH/c1-7-37(20(4)5)28(39)23-12-21(30)8-9-25(23)40-27-26(32-18-33-34-27)35-11-10-29(15-35)16-36(17-29)24(19(2)3)13-22(38)14-31-6;/h8-9,12,18-20,22,24,31,38H,7,10-11,13-17H2,1-6H3;1H
• InChIKey: USIVXXPIIQTPQA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride?

The IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride (CID 164897302) is N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride.

What is the SMILES notation for N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride?

The canonical SMILES for N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CC(O)CNC)C(C)C)C2)C(C)C.Cl.

What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride?

The InChIKey is USIVXXPIIQTPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN7O3.ClH/c1-7-37(20(4)5)28(39)23-12-21(30)8-9-25(23)40-27-26(32-18-33-34-27)35-11-10-29(15-35)16-36(17-29)24(19(2)3)13-22(38)14-31-6;/h8-9,12,18-20,22,24,31,38H,7,10-11,13-17H2,1-6H3;1H.

What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride?

N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 594.18 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[[5-[2-[5-hydroxy-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 164897302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).