1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

C83H72F3N3O16S3 — CID 161474321

About 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (PubChem CID 161474321) has the molecular formula C83H72F3N3O16S3 and a molecular weight of 1520.69 g/mol. Its IUPAC name is 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
• PubChem CID: 161474321
• Molecular Formula: C83H72F3N3O16S3
• Molecular Weight: 1520.69 g/mol
• Exact Mass: 1519.40
• IUPAC Name: 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
• SMILES: CCCOc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)ccc1OCCO
• InChI: InChI=1S/C28H26FNO5S.C28H24FNO5S.C27H22FNO6S/c2*1-3-13-34-22-11-7-16(14-24(22)33-2)20(31)9-10-21(32)19-8-12-23-27(30-19)26-17-5-4-6-18(29)28(17)36-25(26)15-35-23;1-33-23-13-15(5-9-21(23)34-12-11-30)19(31)7-8-20(32)18-6-10-22-26(29-18)25-16-3-2-4-17(28)27(16)36-24(25)14-35-22/h4-8,11-12,14,21,32H,3,9-10,13,15H2,1-2H3;4-8,11-12,14H,3,9-10,13,15H2,1-2H3;2-6,9-10,13,30H,7-8,11-12,14H2,1H3
• InChIKey: WDMYAYWDSFVKFS-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 247.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.69
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?

The IUPAC name of 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (CID 161474321) is 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.

What is the SMILES notation for 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?

The canonical SMILES for 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)ccc1OCCO.

What is the InChIKey of 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?

The InChIKey is WDMYAYWDSFVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S.C28H24FNO5S.C27H22FNO6S/c2*1-3-13-34-22-11-7-16(14-24(22)33-2)20(31)9-10-21(32)19-8-12-23-27(30-19)26-17-5-4-6-18(29)28(17)36-25(26)15-35-23;1-33-23-13-15(5-9-21(23)34-12-11-30)19(31)7-8-20(32)18-6-10-22-26(29-18)25-16-3-2-4-17(28)27(16)36-24(25)14-35-22/h4-8,11-12,14,21,32H,3,9-10,13,15H2,1-2H3;4-8,11-12,14H,3,9-10,13,15H2,1-2H3;2-6,9-10,13,30H,7-8,11-12,14H2,1H3.

What are the key properties of 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione?

1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione has a molecular weight of 1520.69 g/mol, XLogP of 18.35, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(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)-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;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)-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-(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)-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 161474321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).