1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate

C35H52FN7O6 — CID 156531784

About 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate

1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 156531784) has the molecular formula C35H52FN7O6 and a molecular weight of 685.84 g/mol. Its IUPAC name is 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate
• PubChem CID: 156531784
• Molecular Formula: C35H52FN7O6
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.40
• IUPAC Name: 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(C)C)C2)C(C)C
• InChI: InChI=1S/C35H52FN7O6/c1-9-43(24(6)7)32(44)27-17-26(36)12-13-29(27)49-31-30(38-21-39-40-31)41-16-14-35(18-41)19-42(20-35)28(22(2)3)11-10-15-37-34(46)48-25(8)47-33(45)23(4)5/h12-13,17,21-25,28H,9-11,14-16,18-20H2,1-8H3,(H,37,46)/t25?,28-/m1/s1
• InChIKey: XUEOMHZGCRQECA-MPSNESSQSA-N
• XLogP: 5.26
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate?

The IUPAC name of 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate (CID 156531784) is 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate.

What is the SMILES notation for 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate?

The canonical SMILES for 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(C)C)C2)C(C)C.

What is the InChIKey of 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate?

The InChIKey is XUEOMHZGCRQECA-MPSNESSQSA-N. The full InChI is InChI=1S/C35H52FN7O6/c1-9-43(24(6)7)32(44)27-17-26(36)12-13-29(27)49-31-30(38-21-39-40-31)41-16-14-35(18-41)19-42(20-35)28(22(2)3)11-10-15-37-34(46)48-25(8)47-33(45)23(4)5/h12-13,17,21-25,28H,9-11,14-16,18-20H2,1-8H3,(H,37,46)/t25?,28-/m1/s1.

What are the key properties of 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate?

1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 685.84 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 156531784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).