5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C28H27FN2O3S2 — CID 4258011

About 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4258011) has the molecular formula C28H27FN2O3S2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 4258011
• Molecular Formula: C28H27FN2O3S2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CC(C)C1Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)n(CCc4ccccc4)c(=O)c23)CO1
• InChI: InChI=1S/C28H27FN2O3S2/c1-17(2)23-14-21-24(15-34-23)36-26-25(21)27(33)31(13-12-18-6-4-3-5-7-18)28(30-26)35-16-22(32)19-8-10-20(29)11-9-19/h3-11,17,23H,12-16H2,1-2H3
• InChIKey: WRZDMRCEJARNDQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4258011) is 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(C)C1Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)n(CCc4ccccc4)c(=O)c23)CO1.

What is the InChIKey of 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is WRZDMRCEJARNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3S2/c1-17(2)23-14-21-24(15-34-23)36-26-25(21)27(33)31(13-12-18-6-4-3-5-7-18)28(30-26)35-16-22(32)19-8-10-20(29)11-9-19/h3-11,17,23H,12-16H2,1-2H3.

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

5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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 522.67 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-12-propan-2-yl-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 4258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).