8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane

C32H38FN7OS — CID 158817908

About 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane

8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane (PubChem CID 158817908) has the molecular formula C32H38FN7OS and a molecular weight of 587.77 g/mol. Its IUPAC name is 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane.

Molecular Properties

• Compound Name: 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
• PubChem CID: 158817908
• Molecular Formula: C32H38FN7OS
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.28
• IUPAC Name: 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
• SMILES: CNCc1cn(CCCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc4c56)CC3)C2=O)nn1.S
• InChI: InChI=1S/C32H36FN7O.H2S/c1-34-20-26-21-39(36-35-26)16-4-15-38-22-40(27-11-9-25(33)10-12-27)32(31(38)41)13-17-37(18-14-32)29-19-24-7-2-5-23-6-3-8-28(29)30(23)24;/h2-3,5-12,21,29,34H,4,13-20,22H2,1H3;1H2/t29-;/m0./s1
• InChIKey: IVMPYWLEMNIPJY-JMAPEOGHSA-N
• XLogP: 4.23
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?

The IUPAC name of 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane (CID 158817908) is 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane.

What is the SMILES notation for 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?

The canonical SMILES for 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane is CNCc1cn(CCCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc4c56)CC3)C2=O)nn1.S.

What is the InChIKey of 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?

The InChIKey is IVMPYWLEMNIPJY-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H36FN7O.H2S/c1-34-20-26-21-39(36-35-26)16-4-15-38-22-40(27-11-9-25(33)10-12-27)32(31(38)41)13-17-37(18-14-32)29-19-24-7-2-5-23-6-3-8-28(29)30(23)24;/h2-3,5-12,21,29,34H,4,13-20,22H2,1H3;1H2/t29-;/m0./s1.

What are the key properties of 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?

8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane has a molecular weight of 587.77 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane is sourced from PubChem (CID 158817908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).