3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C32H33FN6O — CID 59819918

About 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 59819918) has the molecular formula C32H33FN6O and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 59819918
• Molecular Formula: C32H33FN6O
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1N(CCn2cc(C3CC3)nn2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
• InChI: InChI=1S/C32H33FN6O/c33-25-9-11-26(12-10-25)39-21-37(17-18-38-20-28(34-35-38)22-7-8-22)31(40)32(39)13-15-36(16-14-32)29-19-24-5-1-3-23-4-2-6-27(29)30(23)24/h1-6,9-12,20,22,29H,7-8,13-19,21H2
• InChIKey: ZLPADXLBMWGKIV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 59819918) is 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CCn2cc(C3CC3)nn2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2.

What is the InChIKey of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ZLPADXLBMWGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O/c33-25-9-11-26(12-10-25)39-21-37(17-18-38-20-28(34-35-38)22-7-8-22)31(40)32(39)13-15-36(16-14-32)29-19-24-5-1-3-23-4-2-6-27(29)30(23)24/h1-6,9-12,20,22,29H,7-8,13-19,21H2.

What are the key properties of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 536.66 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 59819918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).