(2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate

C28H18ClF5N8O3 — CID 20703430

About (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate (PubChem CID 20703430) has the molecular formula C28H18ClF5N8O3 and a molecular weight of 644.95 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate
• PubChem CID: 20703430
• Molecular Formula: C28H18ClF5N8O3
• Molecular Weight: 644.95 g/mol
• Exact Mass: 644.11
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate
• SMILES: CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)c4)c3cnc21
• InChI: InChI=1S/C28H18ClF5N8O3/c1-3-42-26-14(9-38-42)18-13(8-36-26)27(40-39-25(18)35-7-12-4-5-17(44-2)15(29)6-12)41-10-16(37-11-41)28(43)45-24-22(33)20(31)19(30)21(32)23(24)34/h4-6,8-11H,3,7H2,1-2H3,(H,35,39)
• InChIKey: ACAKICRLDNJJGZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 121.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate (CID 20703430) is (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)c4)c3cnc21.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate?

The InChIKey is ACAKICRLDNJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5N8O3/c1-3-42-26-14(9-38-42)18-13(8-36-26)27(40-39-25(18)35-7-12-4-5-17(44-2)15(29)6-12)41-10-16(37-11-41)28(43)45-24-22(33)20(31)19(30)21(32)23(24)34/h4-6,8-11H,3,7H2,1-2H3,(H,35,39).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate has a molecular weight of 644.95 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate is sourced from PubChem (CID 20703430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).