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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one

C54H49FN2O11S2 — CID 159916166

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one (PubChem CID 159916166) has the molecular formula C54H49FN2O11S2 and a molecular weight of 985.12 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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one.

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one
• PubChem CID: 159916166
• Molecular Formula: C54H49FN2O11S2
• Molecular Weight: 985.12 g/mol
• Exact Mass: 984.28
• 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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(C)cccc24)CO3)ccc1OCCO.COc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
• InChI: InChI=1S/C28H27NO6S.C26H22FNO5S/c1-16-4-3-5-18-26-25(36-28(16)18)15-35-23-11-7-19(29-27(23)26)21(32)9-8-20(31)17-6-10-22(34-13-12-30)24(14-17)33-2;1-31-20-10-6-14(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/h3-7,10-11,14,21,30,32H,8-9,12-13,15H2,1-2H3;3-7,10-12,19,30H,8-9,13H2,1-2H3
• InChIKey: NXUQQYADOAZFKI-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 175.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.12
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one?

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one (CID 159916166) 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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one.

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one?

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one is COc1cc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(C)cccc24)CO3)ccc1OCCO.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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one?

The InChIKey is NXUQQYADOAZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S.C26H22FNO5S/c1-16-4-3-5-18-26-25(36-28(16)18)15-35-23-11-7-19(29-27(23)26)21(32)9-8-20(31)17-6-10-22(34-13-12-30)24(14-17)33-2;1-31-20-10-6-14(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/h3-7,10-11,14,21,30,32H,8-9,12-13,15H2,1-2H3;3-7,10-12,19,30H,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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one?

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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one has a molecular weight of 985.12 g/mol, XLogP of 10.95, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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)-4-hydroxybutan-1-one;4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butan-1-one is sourced from PubChem (CID 159916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).