(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C88H91F5N16O17S4 — CID 160824888

About (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 160824888) has the molecular formula C88H91F5N16O17S4 and a molecular weight of 1868.05 g/mol. Its IUPAC name is (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

• Compound Name: (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
• PubChem CID: 160824888
• Molecular Formula: C88H91F5N16O17S4
• Molecular Weight: 1868.05 g/mol
• Exact Mass: 1866.56
• IUPAC Name: (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
• SMILES: CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1.CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1.CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1.Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1
• InChI: InChI=1S/C23H25FN4O5S.C22H21F3N4O4S.C22H24N4O4S.C21H21FN4O4S/c1-34(29,30)23(5-9-31-10-6-23)20-19-22(28-8-11-32-12-14(28)13-33-19)27-21(26-20)16-2-3-17(24)18-15(16)4-7-25-18;1-34(30,31)21(3-4-21)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)2-5-26-16;1-13-10-16-15(4-3-5-17(16)23-13)20-24-19(22(6-7-22)31(2,27)28)18-21(25-20)26-8-9-29-11-14(26)12-30-18;1-31(27,28)21(5-6-21)18-17-20(26-8-9-29-10-12(26)11-30-17)25-19(24-18)14-2-3-15(22)16-13(14)4-7-23-16/h2-4,7,14,25H,5-6,8-13H2,1H3;2,5,8-9,13,26H,3-4,6-7,10-11H2,1H3;3-5,10,14,23H,6-9,11-12H2,1-2H3;2-4,7,12,23H,5-6,8-11H2,1H3/t14-;13-;14-;12-/m0000/s1
• InChIKey: SGAIOXBVGXNKFO-DDUUYIHBSA-N
• XLogP: 10.65
• TPSA: 398.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.05
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?

The IUPAC name of (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 160824888) is (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

What is the SMILES notation for (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?

The canonical SMILES for (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1.CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CC1.CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCOCC1.Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1.

What is the InChIKey of (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?

The InChIKey is SGAIOXBVGXNKFO-DDUUYIHBSA-N. The full InChI is InChI=1S/C23H25FN4O5S.C22H21F3N4O4S.C22H24N4O4S.C21H21FN4O4S/c1-34(29,30)23(5-9-31-10-6-23)20-19-22(28-8-11-32-12-14(28)13-33-19)27-21(26-20)16-2-3-17(24)18-15(16)4-7-25-18;1-34(30,31)21(3-4-21)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)2-5-26-16;1-13-10-16-15(4-3-5-17(16)23-13)20-24-19(22(6-7-22)31(2,27)28)18-21(25-20)26-8-9-29-11-14(26)12-30-18;1-31(27,28)21(5-6-21)18-17-20(26-8-9-29-10-12(26)11-30-17)25-19(24-18)14-2-3-15(22)16-13(14)4-7-23-16/h2-4,7,14,25H,5-6,8-13H2,1H3;2,5,8-9,13,26H,3-4,6-7,10-11H2,1H3;3-5,10,14,23H,6-9,11-12H2,1-2H3;2-4,7,12,23H,5-6,8-11H2,1H3/t14-;13-;14-;12-/m0000/s1.

What are the key properties of (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?

(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 1868.05 g/mol, XLogP of 10.65, 12 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-4-(7-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(7-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-4-(2-methyl-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene;(10S)-6-(1-methylsulfonylcyclopropyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 160824888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).