9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine

C108H79F9N12O15 — CID 161190908

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine (PubChem CID 161190908) has the molecular formula C108H79F9N12O15 and a molecular weight of 1955.87 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine.

Molecular Properties

• Compound Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine
• PubChem CID: 161190908
• Molecular Formula: C108H79F9N12O15
• Molecular Weight: 1955.87 g/mol
• Exact Mass: 1954.56
• IUPAC Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine
• SMILES: CN(Cc1ccccn1)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CN(Cc1ccccn1)C(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CNCc1ccccn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
• InChI: InChI=1S/C39H29FN4O4.C32H21FN2O5.C26H19FN4O4.C7H10N2.C4F6O2/c1-43(24-29-15-8-9-21-41-29)37(45)31-30-16-10-22-42-34(30)36(48-35(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33-32(31)38(46)44(39(33)47)23-25-17-19-28(40)20-18-25;33-22-15-13-19(14-16-22)18-35-30(36)25-24(32(38)39)23-12-7-17-34-27(23)29(26(25)31(35)37)40-28(20-8-3-1-4-9-20)21-10-5-2-6-11-21;1-30(14-17-5-2-3-11-28-17)24(33)19-18-6-4-12-29-22(18)23(32)21-20(19)25(34)31(26(21)35)13-15-7-9-16(27)10-8-15;1-8-6-7-4-2-3-5-9-7;5-3(6,7)1(11)2(12)4(8,9)10/h2-22,35H,23-24H2,1H3;1-17,28H,18H2,(H,38,39);2-12,32H,13-14H2,1H3;2-5,8H,6H2,1H3
• InChIKey: UTSBDEADDMXBOZ-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 352.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.87
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine?

The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine (CID 161190908) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine.

What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine?

The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine is CN(Cc1ccccn1)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CN(Cc1ccccn1)C(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CNCc1ccccn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.

What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine?

The InChIKey is UTSBDEADDMXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN4O4.C32H21FN2O5.C26H19FN4O4.C7H10N2.C4F6O2/c1-43(24-29-15-8-9-21-41-29)37(45)31-30-16-10-22-42-34(30)36(48-35(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33-32(31)38(46)44(39(33)47)23-25-17-19-28(40)20-18-25;33-22-15-13-19(14-16-22)18-35-30(36)25-24(32(38)39)23-12-7-17-34-27(23)29(26(25)31(35)37)40-28(20-8-3-1-4-9-20)21-10-5-2-6-11-21;1-30(14-17-5-2-3-11-28-17)24(33)19-18-6-4-12-29-22(18)23(32)21-20(19)25(34)31(26(21)35)13-15-7-9-16(27)10-8-15;1-8-6-7-4-2-3-5-9-7;5-3(6,7)1(11)2(12)4(8,9)10/h2-22,35H,23-24H2,1H3;1-17,28H,18H2,(H,38,39);2-12,32H,13-14H2,1H3;2-5,8H,6H2,1H3;.

What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine?

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine has a molecular weight of 1955.87 g/mol, XLogP of 18.64, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinoline-5-carboxylic acid;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-N-methyl-6,8-dioxo-N-(pyridin-2-ylmethyl)pyrrolo[3,4-g]quinoline-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-methyl-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 161190908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).