N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide

C31H48FN7O2 — CID 156531748

About N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 156531748) has the molecular formula C31H48FN7O2 and a molecular weight of 569.77 g/mol. Its IUPAC name is N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 156531748
• Molecular Formula: C31H48FN7O2
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.39
• IUPAC Name: N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C)CCC[C@@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
• InChI: InChI=1S/C31H48FN7O2/c1-8-36(7)15-10-11-26(22(3)4)38-19-31(20-38)14-16-37(18-31)28-29(35-34-21-33-28)41-27-13-12-24(32)17-25(27)30(40)39(9-2)23(5)6/h12-13,17,21-23,26H,8-11,14-16,18-20H2,1-7H3/t26-/m0/s1
• InChIKey: JHZNQRHFDIODOT-SANMLTNESA-N
• XLogP: 4.94
• TPSA: 77.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (CID 156531748) is N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide is CCN(C)CCC[C@@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1.

What is the InChIKey of N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is JHZNQRHFDIODOT-SANMLTNESA-N. The full InChI is InChI=1S/C31H48FN7O2/c1-8-36(7)15-10-11-26(22(3)4)38-19-31(20-38)14-16-37(18-31)28-29(35-34-21-33-28)41-27-13-12-24(32)17-25(27)30(40)39(9-2)23(5)6/h12-13,17,21-23,26H,8-11,14-16,18-20H2,1-7H3/t26-/m0/s1.

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

N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 569.77 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 156531748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).