7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C91H78F3N21O8S3 — CID 158830070

About 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 158830070) has the molecular formula C91H78F3N21O8S3 and a molecular weight of 1746.96 g/mol. Its IUPAC name is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 158830070
• Molecular Formula: C91H78F3N21O8S3
• Molecular Weight: 1746.96 g/mol
• Exact Mass: 1745.55
• IUPAC Name: 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN1CCC(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc3c(ccn3Cc3cccc(F)c3)c2)CC1.O=C(NCCN1CCOCC1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1.O=C(Nc1ccc(N2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C33H26FN7O3S.C29H26FN7O3S.C29H26FN7O2S/c34-22-3-1-2-20(16-22)18-40-11-10-21-17-25(8-9-26(21)40)41-30-27-28(38-33(41)43)29(45-32(27)36-19-35-30)31(42)37-23-4-6-24(7-5-23)39-12-14-44-15-13-39;30-20-3-1-2-18(14-20)16-36-8-6-19-15-21(4-5-22(19)36)37-26-23-24(34-29(37)39)25(41-28(23)33-17-32-26)27(38)31-7-9-35-10-12-40-13-11-35;1-35-10-8-20(9-11-35)33-27(38)25-24-23-26(31-16-32-28(23)40-25)37(29(39)34-24)21-5-6-22-18(14-21)7-12-36(22)15-17-3-2-4-19(30)13-17/h1-11,16-17,19H,12-15,18H2,(H,37,42)(H,38,43);1-6,8,14-15,17H,7,9-13,16H2,(H,31,38)(H,34,39);2-7,12-14,16,20H,8-11,15H2,1H3,(H,33,38)(H,34,39)
• InChIKey: IWXXOOPTJWOLFS-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 304.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.96
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 158830070) is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCC(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc3c(ccn3Cc3cccc(F)c3)c2)CC1.O=C(NCCN1CCOCC1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1.O=C(Nc1ccc(N2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IWXXOOPTJWOLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O3S.C29H26FN7O3S.C29H26FN7O2S/c34-22-3-1-2-20(16-22)18-40-11-10-21-17-25(8-9-26(21)40)41-30-27-28(38-33(41)43)29(45-32(27)36-19-35-30)31(42)37-23-4-6-24(7-5-23)39-12-14-44-15-13-39;30-20-3-1-2-18(14-20)16-36-8-6-19-15-21(4-5-22(19)36)37-26-23-24(34-29(37)39)25(41-28(23)33-17-32-26)27(38)31-7-9-35-10-12-40-13-11-35;1-35-10-8-20(9-11-35)33-27(38)25-24-23-26(31-16-32-28(23)40-25)37(29(39)34-24)21-5-6-22-18(14-21)7-12-36(22)15-17-3-2-4-19(30)13-17/h1-11,16-17,19H,12-15,18H2,(H,37,42)(H,38,43);1-6,8,14-15,17H,7,9-13,16H2,(H,31,38)(H,34,39);2-7,12-14,16,20H,8-11,15H2,1H3,(H,33,38)(H,34,39).

What are the key properties of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 1746.96 g/mol, XLogP of 16.53, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 158830070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).