3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C23H24FN3O3S — CID 73147166

About 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 73147166) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• PubChem CID: 73147166
• Molecular Formula: C23H24FN3O3S
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
• SMILES: CN(C)c1ccc(N2C(=S)N(Cc3ccc(F)cc3)C3C4OC(=O)C(CC4O)C32)cc1
• InChI: InChI=1S/C23H24FN3O3S/c1-25(2)15-7-9-16(10-8-15)27-19-17-11-18(28)21(30-22(17)29)20(19)26(23(27)31)12-13-3-5-14(24)6-4-13/h3-10,17-21,28H,11-12H2,1-2H3
• InChIKey: IZSVOMCQMOESOF-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 73147166) is 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is CN(C)c1ccc(N2C(=S)N(Cc3ccc(F)cc3)C3C4OC(=O)C(CC4O)C32)cc1.

What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The InChIKey is IZSVOMCQMOESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-25(2)15-7-9-16(10-8-15)27-19-17-11-18(28)21(30-22(17)29)20(19)26(23(27)31)12-13-3-5-14(24)6-4-13/h3-10,17-21,28H,11-12H2,1-2H3.

What are the key properties of 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 441.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 73147166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).