N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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

C31H48FN7O3 — CID 156531462

About N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531462) has the molecular formula C31H48FN7O3 and a molecular weight of 585.77 g/mol. Its IUPAC name is N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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: 156531462
• Molecular Formula: C31H48FN7O3
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.38
• IUPAC Name: N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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)C[C@@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
• InChI: InChI=1S/C31H48FN7O3/c1-8-36(7)16-24(40)15-26(21(3)4)38-18-31(19-38)12-13-37(17-31)28-29(35-34-20-33-28)42-27-11-10-23(32)14-25(27)30(41)39(9-2)22(5)6/h10-11,14,20-22,24,26,40H,8-9,12-13,15-19H2,1-7H3/t24-,26+/m0/s1
• InChIKey: LBZIHFPAAWTXAW-AZGAKELHSA-N
• XLogP: 3.91
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531462) is N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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)C[C@@H](O)C[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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 LBZIHFPAAWTXAW-AZGAKELHSA-N. The full InChI is InChI=1S/C31H48FN7O3/c1-8-36(7)16-24(40)15-26(21(3)4)38-18-31(19-38)12-13-37(17-31)28-29(35-34-20-33-28)42-27-11-10-23(32)14-25(27)30(41)39(9-2)22(5)6/h10-11,14,20-22,24,26,40H,8-9,12-13,15-19H2,1-7H3/t24-,26+/m0/s1.

What are the key properties of N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 585.77 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).