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

C32H50FN7O3 — CID 168720859

About N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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-methoxy-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 168720859) has the molecular formula C32H50FN7O3 and a molecular weight of 599.80 g/mol. Its IUPAC name is N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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-methoxy-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: 168720859
• Molecular Formula: C32H50FN7O3
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.40
• IUPAC Name: N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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](C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1)OC
• InChI: InChI=1S/C32H50FN7O3/c1-9-37(7)17-25(42-8)16-27(22(3)4)39-19-32(20-39)13-14-38(18-32)29-30(36-35-21-34-29)43-28-12-11-24(33)15-26(28)31(41)40(10-2)23(5)6/h11-12,15,21-23,25,27H,9-10,13-14,16-20H2,1-8H3/t25-,27+/m0/s1
• InChIKey: WZDYSMKHVNWSMO-AHKZPQOWSA-N
• XLogP: 4.57
• TPSA: 87.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
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-methoxy-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-methoxy-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 168720859) is N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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-methoxy-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-methoxy-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](C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1)OC.

What is the InChIKey of N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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 WZDYSMKHVNWSMO-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H50FN7O3/c1-9-37(7)17-25(42-8)16-27(22(3)4)39-19-32(20-39)13-14-38(18-32)29-30(36-35-21-34-29)43-28-12-11-24(33)15-26(28)31(41)40(10-2)23(5)6/h11-12,15,21-23,25,27H,9-10,13-14,16-20H2,1-8H3/t25-,27+/m0/s1.

What are the key properties of N-ethyl-2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-methoxy-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-methoxy-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 599.80 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 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-methoxy-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 168720859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).