(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate

C45H46FN7O9 — CID 155301585

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 155301585) has the molecular formula C45H46FN7O9 and a molecular weight of 847.90 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 155301585
• Molecular Formula: C45H46FN7O9
• Molecular Weight: 847.90 g/mol
• Exact Mass: 847.33
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(Cc2ccc(N3C(c4cc(C(C)C)c(O)cc4O)=NNC3O)cc2F)CC1
• InChI: InChI=1S/C45H46FN7O9/c1-5-27-29-16-26(54)9-10-35(29)47-39-31(27)21-52-36(39)18-33-32(41(52)57)22-61-42(58)45(33,6-2)62-44(60)51-13-11-50(12-14-51)20-24-7-8-25(15-34(24)46)53-40(48-49-43(53)59)30-17-28(23(3)4)37(55)19-38(30)56/h7-10,15-19,23,43,49,54-56,59H,5-6,11-14,20-22H2,1-4H3
• InChIKey: VASCNFPDDCSHEQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 202.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (CID 155301585) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(Cc2ccc(N3C(c4cc(C(C)C)c(O)cc4O)=NNC3O)cc2F)CC1.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?

The InChIKey is VASCNFPDDCSHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN7O9/c1-5-27-29-16-26(54)9-10-35(29)47-39-31(27)21-52-36(39)18-33-32(41(52)57)22-61-42(58)45(33,6-2)62-44(60)51-13-11-50(12-14-51)20-24-7-8-25(15-34(24)46)53-40(48-49-43(53)59)30-17-28(23(3)4)37(55)19-38(30)56/h7-10,15-19,23,43,49,54-56,59H,5-6,11-14,20-22H2,1-4H3.

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 847.90 g/mol, XLogP of 5.03, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,5-dihydro-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155301585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).