3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

C93H70ClF4N9O15 — CID 161097401

About 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 161097401) has the molecular formula C93H70ClF4N9O15 and a molecular weight of 1665.08 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

• Compound Name: 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
• PubChem CID: 161097401
• Molecular Formula: C93H70ClF4N9O15
• Molecular Weight: 1665.08 g/mol
• Exact Mass: 1663.46
• IUPAC Name: 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
• SMILES: C=c1c2c(c(O)n1Cc1ccc(F)cc1)C(=O)c1ncccc1C=2OC.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(O)c1ccccc1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC(C(=O)c2ccc(Cl)cc2)=NO1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2C
• InChI: InChI=1S/C28H19ClFN3O5.C25H19FN2O4.C20H17FN2O3.C20H15FN2O3/c1-37-26-19-3-2-12-31-23(19)25(35)21-22(26)28(33(27(21)36)14-15-4-10-18(30)11-5-15)13-20(32-38-28)24(34)16-6-8-17(29)9-7-16;1-32-23-18-8-5-13-27-21(18)22(29)19-20(23)25(31,16-6-3-2-4-7-16)28(24(19)30)14-15-9-11-17(26)12-10-15;2*1-11-15-16(18(24)17-14(19(15)26-2)4-3-9-22-17)20(25)23(11)10-12-5-7-13(21)8-6-12/h2-12,35H,13-14H2,1H3;2-13,29,31H,14H2,1H3;3-9,11,24H,10H2,1-2H3;3-9,25H,1,10H2,2H3
• InChIKey: WMZVNLOVIOHXEW-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 311.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.08
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?

The IUPAC name of 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (CID 161097401) is 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

What is the SMILES notation for 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?

The canonical SMILES for 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is C=c1c2c(c(O)n1Cc1ccc(F)cc1)C(=O)c1ncccc1C=2OC.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(O)c1ccccc1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC(C(=O)c2ccc(Cl)cc2)=NO1.COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2C.

What is the InChIKey of 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?

The InChIKey is WMZVNLOVIOHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN3O5.C25H19FN2O4.C20H17FN2O3.C20H15FN2O3/c1-37-26-19-3-2-12-31-23(19)25(35)21-22(26)28(33(27(21)36)14-15-4-10-18(30)11-5-15)13-20(32-38-28)24(34)16-6-8-17(29)9-7-16;1-32-23-18-8-5-13-27-21(18)22(29)19-20(23)25(31,16-6-3-2-4-7-16)28(24(19)30)14-15-9-11-17(26)12-10-15;2*1-11-15-16(18(24)17-14(19(15)26-2)4-3-9-22-17)20(25)23(11)10-12-5-7-13(21)8-6-12/h2-12,35H,13-14H2,1H3;2-13,29,31H,14H2,1H3;3-9,11,24H,10H2,1-2H3;3-9,25H,1,10H2,2H3.

What are the key properties of 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?

3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 1665.08 g/mol, XLogP of 14.49, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorobenzoyl)-7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[4H-1,2-oxazole-5,6'-pyrrolo[3,4-g]quinoline]-8'-one;7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6-phenylpyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-8-hydroxy-5-methoxy-6-methylidenepyrrolo[3,4-g]quinolin-9-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 161097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).