1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione

C26H20FNO5S — CID 158149460

About 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione (PubChem CID 158149460) has the molecular formula C26H20FNO5S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione
• PubChem CID: 158149460
• Molecular Formula: C26H20FNO5S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.10
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
• InChI: InChI=1S/C26H20FNO5S/c1-31-20-10-6-14(12-22(20)32-2)18(29)8-9-19(30)17-7-11-21-25(28-17)24-15-4-3-5-16(27)26(15)34-23(24)13-33-21/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: WNPWFIAWHYNNDW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione (CID 158149460) is 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione?

The InChIKey is WNPWFIAWHYNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO5S/c1-31-20-10-6-14(12-22(20)32-2)18(29)8-9-19(30)17-7-11-21-25(28-17)24-15-4-3-5-16(27)26(15)34-23(24)13-33-21/h3-7,10-12H,8-9,13H2,1-2H3.

What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione?

1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione has a molecular weight of 477.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione is sourced from PubChem (CID 158149460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).