10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide

C57H55F5N12O15 — CID 157069965

About 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide

10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide (PubChem CID 157069965) has the molecular formula C57H55F5N12O15 and a molecular weight of 1243.13 g/mol. Its IUPAC name is 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide.

Molecular Properties

• Compound Name: 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide
• PubChem CID: 157069965
• Molecular Formula: C57H55F5N12O15
• Molecular Weight: 1243.13 g/mol
• Exact Mass: 1242.38
• IUPAC Name: 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide
• SMILES: CCN1CN2CC(O)c3c(C(=O)NCc4ccc(F)c(F)c4F)c(=O)c(O)c(n32)C1=O.CCN1CN2CC(O)c3c(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c(n32)C1=O.CCN1CN2CC(O)c3c(C(=O)NCc4ccccc4F)c(=O)c(O)c(n32)C1=O
• InChI: InChI=1S/C19H17F3N4O5.2C19H19FN4O5/c1-2-24-7-25-6-10(27)14-11(16(28)17(29)15(19(24)31)26(14)25)18(30)23-5-8-3-4-9(20)13(22)12(8)21;1-2-22-9-23-8-12(25)14-13(16(26)17(27)15(19(22)29)24(14)23)18(28)21-7-10-3-5-11(20)6-4-10;1-2-22-9-23-8-12(25)14-13(16(26)17(27)15(19(22)29)24(14)23)18(28)21-7-10-5-3-4-6-11(10)20/h3-4,10,27,29H,2,5-7H2,1H3,(H,23,30);2*3-6,12,25,27H,2,7-9H2,1H3,(H,21,28)
• InChIKey: ACHSPGBMHOYHQF-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 345.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.13
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide?

The IUPAC name of 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide (CID 157069965) is 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide.

What is the SMILES notation for 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide?

The canonical SMILES for 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide is CCN1CN2CC(O)c3c(C(=O)NCc4ccc(F)c(F)c4F)c(=O)c(O)c(n32)C1=O.CCN1CN2CC(O)c3c(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c(n32)C1=O.CCN1CN2CC(O)c3c(C(=O)NCc4ccccc4F)c(=O)c(O)c(n32)C1=O.

What is the InChIKey of 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide?

The InChIKey is ACHSPGBMHOYHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O5.2C19H19FN4O5/c1-2-24-7-25-6-10(27)14-11(16(28)17(29)15(19(24)31)26(14)25)18(30)23-5-8-3-4-9(20)13(22)12(8)21;1-2-22-9-23-8-12(25)14-13(16(26)17(27)15(19(22)29)24(14)23)18(28)21-7-10-3-5-11(20)6-4-10;1-2-22-9-23-8-12(25)14-13(16(26)17(27)15(19(22)29)24(14)23)18(28)21-7-10-5-3-4-6-11(10)20/h3-4,10,27,29H,2,5-7H2,1H3,(H,23,30);2*3-6,12,25,27H,2,7-9H2,1H3,(H,21,28).

What are the key properties of 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide?

10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide has a molecular weight of 1243.13 g/mol, XLogP of 0.40, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 157069965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).