11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H24FN3O3S2 — CID 22424148

IUPAC11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccc(F)cc4)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C23H24FN3O3S2/c1-14(28)26-9-8-18-19(12-26)32-21-20(18)22(29)27(11-17-3-2-10-30-17)23(25-21)31-13-15-4-6-16(24)7-5-15/h4-7,17H,2-3,8-13H2,1H3
InChIKeyMIRHEXDJNMMVIY-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.97
Rot. Bonds5

About 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22424148) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22424148
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC Name11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccc(F)cc4)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C23H24FN3O3S2/c1-14(28)26-9-8-18-19(12-26)32-21-20(18)22(29)27(11-17-3-2-10-30-17)23(25-21)31-13-15-4-6-16(24)7-5-15/h4-7,17H,2-3,8-13H2,1H3
InChIKeyMIRHEXDJNMMVIY-UHFFFAOYSA-N
XLogP3.97
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22424148) is 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(=O)N1CCc2c(sc3nc(SCc4ccc(F)cc4)n(CC4CCCO4)c(=O)c23)C1.
What is the InChIKey of 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MIRHEXDJNMMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-14(28)26-9-8-18-19(12-26)32-21-20(18)22(29)27(11-17-3-2-10-30-17)23(25-21)31-13-15-4-6-16(24)7-5-15/h4-7,17H,2-3,8-13H2,1H3.
What are the key properties of 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 473.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22424148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).