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

C30H45FN8O3 — CID 165147010

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

2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 165147010) has the molecular formula C30H45FN8O3 and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 165147010
• Molecular Formula: C30H45FN8O3
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.36
• IUPAC Name: 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCNCCC(N)=O)C(C)C)C2)C(C)C
• InChI: InChI=1S/C30H45FN8O3/c1-6-39(21(4)5)29(41)23-15-22(31)7-8-25(23)42-28-27(34-19-35-36-28)37-14-11-30(16-37)17-38(18-30)24(20(2)3)9-12-33-13-10-26(32)40/h7-8,15,19-21,24,33H,6,9-14,16-18H2,1-5H3,(H2,32,40)
• InChIKey: GSVGFVABARFWQC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 165147010) is 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCNCCC(N)=O)C(C)C)C2)C(C)C.

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

The InChIKey is GSVGFVABARFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN8O3/c1-6-39(21(4)5)29(41)23-15-22(31)7-8-25(23)42-28-27(34-19-35-36-28)37-14-11-30(16-37)17-38(18-30)24(20(2)3)9-12-33-13-10-26(32)40/h7-8,15,19-21,24,33H,6,9-14,16-18H2,1-5H3,(H2,32,40).

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

2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 584.74 g/mol, XLogP of 3.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 165147010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).