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

C26H25FN2O3S2 — CID 3523321

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

4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 3523321) has the molecular formula C26H25FN2O3S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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: 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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: 3523321
• Molecular Formula: C26H25FN2O3S2
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.13
• IUPAC Name: 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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: CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1
• InChI: InChI=1S/C26H25FN2O3S2/c1-4-31-19-11-9-18(10-12-19)29-24(30)22-20-13-26(2,3)32-14-21(20)34-23(22)28-25(29)33-15-16-5-7-17(27)8-6-16/h5-12H,4,13-15H2,1-3H3
• InChIKey: YWRRRMYWOCZNJL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 3523321) is 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1.

What is the InChIKey of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 YWRRRMYWOCZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S2/c1-4-31-19-11-9-18(10-12-19)29-24(30)22-20-13-26(2,3)32-14-21(20)34-23(22)28-25(29)33-15-16-5-7-17(27)8-6-16/h5-12H,4,13-15H2,1-3H3.

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

4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 496.63 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-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 3523321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).