[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)

C127H136F6N25O18P — CID 162022908

About [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)

[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea) (PubChem CID 162022908) has the molecular formula C127H136F6N25O18P and a molecular weight of 2445.60 g/mol. Its IUPAC name is [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea).

Molecular Properties

• Compound Name: [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)
• PubChem CID: 162022908
• Molecular Formula: C127H136F6N25O18P
• Molecular Weight: 2445.60 g/mol
• Exact Mass: 2444.01
• IUPAC Name: [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)
• SMILES: CCN(CC)CCNc1ccc2ncn3c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)CC(C)CC(=O)O)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)N5CCOCC5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OP(=O)(O)O)cc4c(=O)c1c23
• InChI: InChI=1S/2C28H27F3N6O2.C26H30N4O5.C25H29N5O4.C20H23N4O5P/c2*1-3-36(4-2)13-12-32-21-9-10-22-25-24(21)26(38)20-15-19(8-11-23(20)37(25)16-33-22)35-27(39)34-18-7-5-6-17(14-18)28(29,30)31;1-4-29(5-2)11-10-27-19-7-8-20-25-24(19)26(34)18-14-17(6-9-21(18)30(25)15-28-20)35-23(33)13-16(3)12-22(31)32;1-3-28(4-2)10-9-26-19-6-7-20-23-22(19)24(31)18-15-17(5-8-21(18)30(23)16-27-20)34-25(32)29-11-13-33-14-12-29;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(25)14-11-13(29-30(26,27)28)5-8-17(14)24(19)12-22-16/h2*5-11,14-16,32H,3-4,12-13H2,1-2H3,(H2,34,35,39);6-9,14-16,27H,4-5,10-13H2,1-3H3,(H,31,32);5-8,15-16,26H,3-4,9-14H2,1-2H3;5-8,11-12,21H,3-4,9-10H2,1-2H3,(H2,26,27,28)
• InChIKey: YUZDIDLWNLJMCA-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 499.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.60
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)?

The IUPAC name of [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea) (CID 162022908) is [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea).

What is the SMILES notation for [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)?

The canonical SMILES for [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea) is CCN(CC)CCNc1ccc2ncn3c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)CC(C)CC(=O)O)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)N5CCOCC5)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OP(=O)(O)O)cc4c(=O)c1c23.

What is the InChIKey of [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)?

The InChIKey is YUZDIDLWNLJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27F3N6O2.C26H30N4O5.C25H29N5O4.C20H23N4O5P/c2*1-3-36(4-2)13-12-32-21-9-10-22-25-24(21)26(38)20-15-19(8-11-23(20)37(25)16-33-22)35-27(39)34-18-7-5-6-17(14-18)28(29,30)31;1-4-29(5-2)11-10-27-19-7-8-20-25-24(19)26(34)18-14-17(6-9-21(18)30(25)15-28-20)35-23(33)13-16(3)12-22(31)32;1-3-28(4-2)10-9-26-19-6-7-20-23-22(19)24(31)18-15-17(5-8-21(18)30(23)16-27-20)34-25(32)29-11-13-33-14-12-29;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(25)14-11-13(29-30(26,27)28)5-8-17(14)24(19)12-22-16/h2*5-11,14-16,32H,3-4,12-13H2,1-2H3,(H2,34,35,39);6-9,14-16,27H,4-5,10-13H2,1-3H3,(H,31,32);5-8,15-16,26H,3-4,9-14H2,1-2H3;5-8,11-12,21H,3-4,9-10H2,1-2H3,(H2,26,27,28).

What are the key properties of [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea)?

[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea) has a molecular weight of 2445.60 g/mol, XLogP of 21.00, 42 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] dihydrogen phosphate;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] morpholine-4-carboxylate;5-[[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]oxy]-3-methyl-5-oxopentanoic acid;bis(1-[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl]-3-[3-(trifluoromethyl)phenyl]urea) is sourced from PubChem (CID 162022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).