8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

C27H40FN3O5S — CID 130202980

About 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202980) has the molecular formula C27H40FN3O5S and a molecular weight of 537.70 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 130202980
• Molecular Formula: C27H40FN3O5S
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.27
• IUPAC Name: 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
• SMILES: CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1
• InChI: InChI=1S/C27H40FN3O5S/c1-29(2)27(21-5-3-6-22(28)17-21)11-9-24(10-12-27)18-30(19-26(34)13-15-37(35,36)16-14-26)23(32)31(24)20-25(33)7-4-8-25/h3,5-6,17,33-34H,4,7-16,18-20H2,1-2H3
• InChIKey: KISPODHBALDJRI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202980) is 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1.

What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is KISPODHBALDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O5S/c1-29(2)27(21-5-3-6-22(28)17-21)11-9-24(10-12-27)18-30(19-26(34)13-15-37(35,36)16-14-26)23(32)31(24)20-25(33)7-4-8-25/h3,5-6,17,33-34H,4,7-16,18-20H2,1-2H3.

What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?

8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 537.70 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).