5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C25H23FN2O3S2 — CID 4907216

About 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4907216) has the molecular formula C25H23FN2O3S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 4907216
• Molecular Formula: C25H23FN2O3S2
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.11
• IUPAC Name: 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: COc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1
• InChI: InChI=1S/C25H23FN2O3S2/c1-25(2)12-18-20(13-31-25)33-22-21(18)23(29)28(16-8-10-17(30-3)11-9-16)24(27-22)32-14-15-6-4-5-7-19(15)26/h4-11H,12-14H2,1-3H3
• InChIKey: UCCUWIBTURXURZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4907216) is 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1.

What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is UCCUWIBTURXURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S2/c1-25(2)12-18-20(13-31-25)33-22-21(18)23(29)28(16-8-10-17(30-3)11-9-16)24(27-22)32-14-15-6-4-5-7-19(15)26/h4-11H,12-14H2,1-3H3.

What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 482.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4907216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).