(2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide

C62H68F8N6O6S2 — CID 159609476

About (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide

(2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 159609476) has the molecular formula C62H68F8N6O6S2 and a molecular weight of 1209.38 g/mol. Its IUPAC name is (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 159609476
• Molecular Formula: C62H68F8N6O6S2
• Molecular Weight: 1209.38 g/mol
• Exact Mass: 1208.45
• IUPAC Name: (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• SMILES: C[C@@]1(O)CC[C@@]2(CN3CCCS3(=O)=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.FC(F)F.O=S1(=O)CCCN1C[C@@]12CC[C@](OCc3ccccc3)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C34H35F4N3O3S.C27H32FN3O3S.CHF3/c35-28-10-12-29(13-11-28)41-31-19-25-8-4-9-27-20-33(34(36,37)38,44-22-24-6-2-1-3-7-24)15-14-32(27,30(25)18-26(31)21-39-41)23-40-16-5-17-45(40,42)43;1-26(32)10-11-27(18-30-12-3-13-35(30,33)34)21(16-26)5-2-4-19-15-25-20(14-24(19)27)17-29-31(25)23-8-6-22(28)7-9-23;2-1(3)4/h1-3,6-7,10-13,18-19,21,27H,4-5,8-9,14-17,20,22-23H2;6-9,14-15,17,21,32H,2-5,10-13,16,18H2,1H3;1H/t27-,32+,33-;21-,26-,27+;/m11./s1
• InChIKey: MMMMVXMMNUVQTO-IKDGHZBXSA-N
• XLogP: 12.60
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.38
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The IUPAC name of (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 159609476) is (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide is C[C@@]1(O)CC[C@@]2(CN3CCCS3(=O)=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.FC(F)F.O=S1(=O)CCCN1C[C@@]12CC[C@](OCc3ccccc3)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The InChIKey is MMMMVXMMNUVQTO-IKDGHZBXSA-N. The full InChI is InChI=1S/C34H35F4N3O3S.C27H32FN3O3S.CHF3/c35-28-10-12-29(13-11-28)41-31-19-25-8-4-9-27-20-33(34(36,37)38,44-22-24-6-2-1-3-7-24)15-14-32(27,30(25)18-26(31)21-39-41)23-40-16-5-17-45(40,42)43;1-26(32)10-11-27(18-30-12-3-13-35(30,33)34)21(16-26)5-2-4-19-15-25-20(14-24(19)27)17-29-31(25)23-8-6-22(28)7-9-23;2-1(3)4/h1-3,6-7,10-13,18-19,21,27H,4-5,8-9,14-17,20,22-23H2;6-9,14-15,17,21,32H,2-5,10-13,16,18H2,1H3;1H/t27-,32+,33-;21-,26-,27+;/m11./s1.

What are the key properties of (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

(2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 1209.38 g/mol, XLogP of 12.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,7R)-2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-14-(4-fluorophenyl)-5-methyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol;fluoroform;2-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-phenylmethoxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 159609476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).