[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate

C108H85BF6N6O17S — CID 157466813

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate (PubChem CID 157466813) has the molecular formula C108H85BF6N6O17S and a molecular weight of 1895.76 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate
• PubChem CID: 157466813
• Molecular Formula: C108H85BF6N6O17S
• Molecular Weight: 1895.76 g/mol
• Exact Mass: 1894.57
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate
• SMILES: CCOC(=O)c1ccccc1-c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCOC(=O)c1ccccc1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCOC(=O)c1ccccc1B(O)O.O=C1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C40H31FN2O4.C32H22F4N2O5S.C27H21FN2O4.C9H11BO4/c1-2-46-40(45)31-17-10-9-16-30(31)34-32-18-11-23-42-36(32)38(47-37(27-12-5-3-6-13-27)28-14-7-4-8-15-28)35-33(34)25-43(39(35)44)24-26-19-21-29(41)22-20-26;33-23-15-13-20(14-16-23)18-38-19-25-26(31(38)39)30(42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)27-24(12-7-17-37-27)29(25)43-44(40,41)32(34,35)36;1-2-34-27(33)19-7-4-3-6-18(19)22-20-8-5-13-29-24(20)25(31)23-21(22)15-30(26(23)32)14-16-9-11-17(28)12-10-16;1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-23,37H,2,24-25H2,1H3;1-17,28H,18-19H2;3-13,31H,2,14-15H2,1H3;3-6,12-13H,2H2,1H3
• InChIKey: BUOPTBVGZGQEGR-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 301.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.76
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate (CID 157466813) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCOC(=O)c1ccccc1-c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCOC(=O)c1ccccc1B(O)O.O=C1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate?

The InChIKey is BUOPTBVGZGQEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN2O4.C32H22F4N2O5S.C27H21FN2O4.C9H11BO4/c1-2-46-40(45)31-17-10-9-16-30(31)34-32-18-11-23-42-36(32)38(47-37(27-12-5-3-6-13-27)28-14-7-4-8-15-28)35-33(34)25-43(39(35)44)24-26-19-21-29(41)22-20-26;33-23-15-13-20(14-16-23)18-38-19-25-26(31(38)39)30(42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)27-24(12-7-17-37-27)29(25)43-44(40,41)32(34,35)36;1-2-34-27(33)19-7-4-3-6-18(19)22-20-8-5-13-29-24(20)25(31)23-21(22)15-30(26(23)32)14-16-9-11-17(28)12-10-16;1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-23,37H,2,24-25H2,1H3;1-17,28H,18-19H2;3-13,31H,2,14-15H2,1H3;3-6,12-13H,2H2,1H3.

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate has a molecular weight of 1895.76 g/mol, XLogP of 20.09, 25 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;(2-ethoxycarbonylphenyl)boronic acid;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate;ethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]benzoate is sourced from PubChem (CID 157466813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).