ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate

C111H116F4N14O8S — CID 158875107

About ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate

ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate (PubChem CID 158875107) has the molecular formula C111H116F4N14O8S and a molecular weight of 1882.30 g/mol. Its IUPAC name is ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
• PubChem CID: 158875107
• Molecular Formula: C111H116F4N14O8S
• Molecular Weight: 1882.30 g/mol
• Exact Mass: 1880.88
• IUPAC Name: ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
• SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](CC3=C(N=NC3)[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cnccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3ncccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3nsnc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
• InChI: InChI=1S/2C29H30FN3O2.C27H29FN4O2.C26H27FN4O2S/c1-2-35-29(34)33-24-11-12-25-21(16-24)17-28-27(7-4-14-31-28)26(25)13-10-23-9-8-20(18-32-23)19-5-3-6-22(30)15-19;1-2-35-29(34)33-25-9-10-26-21(16-25)14-22-17-31-13-12-27(22)28(26)11-8-24-7-6-20(18-32-24)19-4-3-5-23(30)15-19;1-2-34-27(33)31-23-9-10-24-19(14-23)12-20-16-30-32-26(20)25(24)11-8-22-7-6-18(15-29-22)17-4-3-5-21(28)13-17;1-2-33-26(32)29-21-9-10-22-18(13-21)14-24-25(31-34-30-24)23(22)11-8-20-7-6-17(15-28-20)16-4-3-5-19(27)12-16/h3-10,13-15,18,21,24-26H,2,11-12,16-17H2,1H3,(H,33,34);3-8,11-13,15,17-18,21,25-26,28H,2,9-10,14,16H2,1H3,(H,33,34);3-8,11,13,15,19,23-25H,2,9-10,12,14,16H2,1H3,(H,31,33);3-8,11-12,15,18,21-23H,2,9-10,13-14H2,1H3,(H,29,32)/b13-10+;3*11-8+/t21-,24+,25+,26-;21-,25-,26-,28+;19-,23-,24-,25+;18-,21+,22+,23-/m0110/s1
• InChIKey: JCILGPSBRWCLRY-JZQWPYPASA-N
• XLogP: 24.13
• TPSA: 281.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.30
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate?

The IUPAC name of ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate (CID 158875107) is ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate.

What is the SMILES notation for ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate?

The canonical SMILES for ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](CC3=C(N=NC3)[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cnccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3ncccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3nsnc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.

What is the InChIKey of ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate?

The InChIKey is JCILGPSBRWCLRY-JZQWPYPASA-N. The full InChI is InChI=1S/2C29H30FN3O2.C27H29FN4O2.C26H27FN4O2S/c1-2-35-29(34)33-24-11-12-25-21(16-24)17-28-27(7-4-14-31-28)26(25)13-10-23-9-8-20(18-32-23)19-5-3-6-22(30)15-19;1-2-35-29(34)33-25-9-10-26-21(16-25)14-22-17-31-13-12-27(22)28(26)11-8-24-7-6-20(18-32-24)19-4-3-5-23(30)15-19;1-2-34-27(33)31-23-9-10-24-19(14-23)12-20-16-30-32-26(20)25(24)11-8-22-7-6-18(15-29-22)17-4-3-5-21(28)13-17;1-2-33-26(32)29-21-9-10-22-18(13-21)14-24-25(31-34-30-24)23(22)11-8-20-7-6-17(15-28-20)16-4-3-5-19(27)12-16/h3-10,13-15,18,21,24-26H,2,11-12,16-17H2,1H3,(H,33,34);3-8,11-13,15,17-18,21,25-26,28H,2,9-10,14,16H2,1H3,(H,33,34);3-8,11,13,15,19,23-25H,2,9-10,12,14,16H2,1H3,(H,31,33);3-8,11-12,15,18,21-23H,2,9-10,13-14H2,1H3,(H,29,32)/b13-10+;3*11-8+/t21-,24+,25+,26-;21-,25-,26-,28+;19-,23-,24-,25+;18-,21+,22+,23-/m0110/s1.

What are the key properties of ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate?

ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate has a molecular weight of 1882.30 g/mol, XLogP of 24.13, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate is sourced from PubChem (CID 158875107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).