N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide

C70H62ClF5N24O8 — CID 159322925

About N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide

N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide (PubChem CID 159322925) has the molecular formula C70H62ClF5N24O8 and a molecular weight of 1497.87 g/mol. Its IUPAC name is N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide
• PubChem CID: 159322925
• Molecular Formula: C70H62ClF5N24O8
• Molecular Weight: 1497.87 g/mol
• Exact Mass: 1496.48
• IUPAC Name: N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide
• SMILES: CC(C)CNC(=O)n1ncc2c3[nH]n(-c4ccc(F)cc4F)c(=O)c3cnc21.CCCCNC(=O)n1ncc2c3[nH]n(-c4ccc(Cl)cc4F)c(=O)c3cnc21.CCCCNC(=O)n1ncc2c3[nH]n(-c4ccccc4F)c(=O)c3cnc21.CCNC(=O)n1ncc2c3[nH]n(-c4ccccc4F)c(=O)c3cnc21
• InChI: InChI=1S/C18H16ClFN6O2.C18H16F2N6O2.C18H17FN6O2.C16H13FN6O2/c1-2-3-6-21-18(28)26-16-11(9-23-26)15-12(8-22-16)17(27)25(24-15)14-5-4-10(19)7-13(14)20;1-9(2)6-22-18(28)26-16-11(8-23-26)15-12(7-21-16)17(27)25(24-15)14-4-3-10(19)5-13(14)20;1-2-3-8-20-18(27)25-16-11(10-22-25)15-12(9-21-16)17(26)24(23-15)14-7-5-4-6-13(14)19;1-2-18-16(25)23-14-9(8-20-23)13-10(7-19-14)15(24)22(21-13)12-6-4-3-5-11(12)17/h4-5,7-9,24H,2-3,6H2,1H3,(H,21,28);3-5,7-9,24H,6H2,1-2H3,(H,22,28);4-7,9-10,23H,2-3,8H2,1H3,(H,20,27);3-8,21H,2H2,1H3,(H,18,25)
• InChIKey: RQPSZYASDXGWTL-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 390.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.87
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?

The IUPAC name of N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide (CID 159322925) is N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide.

What is the SMILES notation for N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?

The canonical SMILES for N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide is CC(C)CNC(=O)n1ncc2c3[nH]n(-c4ccc(F)cc4F)c(=O)c3cnc21.CCCCNC(=O)n1ncc2c3[nH]n(-c4ccc(Cl)cc4F)c(=O)c3cnc21.CCCCNC(=O)n1ncc2c3[nH]n(-c4ccccc4F)c(=O)c3cnc21.CCNC(=O)n1ncc2c3[nH]n(-c4ccccc4F)c(=O)c3cnc21.

What is the InChIKey of N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?

The InChIKey is RQPSZYASDXGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O2.C18H16F2N6O2.C18H17FN6O2.C16H13FN6O2/c1-2-3-6-21-18(28)26-16-11(9-23-26)15-12(8-22-16)17(27)25(24-15)14-5-4-10(19)7-13(14)20;1-9(2)6-22-18(28)26-16-11(8-23-26)15-12(7-21-16)17(27)25(24-15)14-4-3-10(19)5-13(14)20;1-2-3-8-20-18(27)25-16-11(10-22-25)15-12(9-21-16)17(26)24(23-15)14-7-5-4-6-13(14)19;1-2-18-16(25)23-14-9(8-20-23)13-10(7-19-14)15(24)22(21-13)12-6-4-3-5-11(12)17/h4-5,7-9,24H,2-3,6H2,1H3,(H,21,28);3-5,7-9,24H,6H2,1-2H3,(H,22,28);4-7,9-10,23H,2-3,8H2,1H3,(H,20,27);3-8,21H,2H2,1H3,(H,18,25).

What are the key properties of N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?

N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide has a molecular weight of 1497.87 g/mol, XLogP of 10.11, 13 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-(4-chloro-2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-butyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;4-(2,4-difluorophenyl)-N-(2-methylpropyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide;N-ethyl-4-(2-fluorophenyl)-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide is sourced from PubChem (CID 159322925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).