N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C90H76Cl2F7N9O14S3 — CID 160829940

About N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 160829940) has the molecular formula C90H76Cl2F7N9O14S3 and a molecular weight of 1807.74 g/mol. Its IUPAC name is N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 160829940
• Molecular Formula: C90H76Cl2F7N9O14S3
• Molecular Weight: 1807.74 g/mol
• Exact Mass: 1805.39
• IUPAC Name: N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1cc(Cl)c(F)cc1F)C2)S(C)(=O)=O.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5ccc(F)cc5)cnc24)CN(Cc2cc(Cl)c(F)cc2F)C3=O)cc1.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5ccc(F)cc5)cnc24)CNC3=O)cc1
• InChI: InChI=1S/C35H29ClF3N3O5S.C28H26FN3O5S.C27H21ClF3N3O4S/c1-41(48(3,44)45)33-26-13-22(12-20-4-8-24(37)9-5-20)16-40-32(26)34(47-19-21-6-10-25(46-2)11-7-21)31-27(33)18-42(35(31)43)17-23-14-28(36)30(39)15-29(23)38;1-32(38(3,34)35)26-22-13-19(12-17-4-8-20(29)9-5-17)14-30-25(22)27(24-23(26)15-31-28(24)33)37-16-18-6-10-21(36-2)11-7-18;1-33(39(2,37)38)25-18-8-15(7-14-3-5-17(29)6-4-14)11-32-24(18)26(35)23-19(25)13-34(27(23)36)12-16-9-20(28)22(31)10-21(16)30/h4-11,13-16H,12,17-19H2,1-3H3;4-11,13-14H,12,15-16H2,1-3H3,(H,31,33);3-6,8-11,35H,7,12-13H2,1-2H3
• InChIKey: SGQYSYKSKPWJHH-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 277.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.74
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 160829940) is N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1cc(Cl)c(F)cc1F)C2)S(C)(=O)=O.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5ccc(F)cc5)cnc24)CN(Cc2cc(Cl)c(F)cc2F)C3=O)cc1.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5ccc(F)cc5)cnc24)CNC3=O)cc1.

What is the InChIKey of N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is SGQYSYKSKPWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF3N3O5S.C28H26FN3O5S.C27H21ClF3N3O4S/c1-41(48(3,44)45)33-26-13-22(12-20-4-8-24(37)9-5-20)16-40-32(26)34(47-19-21-6-10-25(46-2)11-7-21)31-27(33)18-42(35(31)43)17-23-14-28(36)30(39)15-29(23)38;1-32(38(3,34)35)26-22-13-19(12-17-4-8-20(29)9-5-17)14-30-25(22)27(24-23(26)15-31-28(24)33)37-16-18-6-10-21(36-2)11-7-18;1-33(39(2,37)38)25-18-8-15(7-14-3-5-17(29)6-4-14)11-32-24(18)26(35)23-19(25)13-34(27(23)36)12-16-9-20(28)22(31)10-21(16)30/h4-11,13-16H,12,17-19H2,1-3H3;4-11,13-14H,12,15-16H2,1-3H3,(H,31,33);3-6,8-11,35H,7,12-13H2,1-2H3.

What are the key properties of N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 1807.74 g/mol, XLogP of 16.38, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 160829940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).