11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C31H26FN3O3S2 — CID 18849421

About 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849421) has the molecular formula C31H26FN3O3S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 18849421
• Molecular Formula: C31H26FN3O3S2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.14
• IUPAC Name: 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(Cc2ccccc2)C4)cc1F
• InChI: InChI=1S/C31H26FN3O3S2/c1-38-26-13-12-21(16-24(26)32)25(36)19-39-31-33-29-28(30(37)35(31)22-10-6-3-7-11-22)23-14-15-34(18-27(23)40-29)17-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19H2,1H3
• InChIKey: JXDCNRJMCJVQGN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 64.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-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-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849421) is 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-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-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-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-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(Cc2ccccc2)C4)cc1F.

What is the InChIKey of 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is JXDCNRJMCJVQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3S2/c1-38-26-13-12-21(16-24(26)32)25(36)19-39-31-33-29-28(30(37)35(31)22-10-6-3-7-11-22)23-14-15-34(18-27(23)40-29)17-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19H2,1H3.

What are the key properties of 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-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 571.70 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-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 18849421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).