8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one

C34H41FN4O3 — CID 67013852

About 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 67013852) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 67013852
• Molecular Formula: C34H41FN4O3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.32
• IUPAC Name: 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1N(C[C@@H](O)CN2CCCC(CO)C2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
• InChI: InChI=1S/C34H41FN4O3/c35-27-9-11-28(12-10-27)39-23-38(21-29(41)20-36-15-3-4-24(19-36)22-40)33(42)34(39)13-16-37(17-14-34)31-18-26-7-1-5-25-6-2-8-30(31)32(25)26/h1-2,5-12,24,29,31,40-41H,3-4,13-23H2/t24?,29-,31?/m0/s1
• InChIKey: QQWBFPIQYBTKKR-DOVHFGBNSA-N
• XLogP: 3.78
• TPSA: 70.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 67013852) is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(C[C@@H](O)CN2CCCC(CO)C2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2.

What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is QQWBFPIQYBTKKR-DOVHFGBNSA-N. The full InChI is InChI=1S/C34H41FN4O3/c35-27-9-11-28(12-10-27)39-23-38(21-29(41)20-36-15-3-4-24(19-36)22-40)33(42)34(39)13-16-37(17-14-34)31-18-26-7-1-5-25-6-2-8-30(31)32(25)26/h1-2,5-12,24,29,31,40-41H,3-4,13-23H2/t24?,29-,31?/m0/s1.

What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 572.73 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 67013852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).