3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

C95H61Br2F7N4O16S5 — CID 158241849

About 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione

3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 158241849) has the molecular formula C95H61Br2F7N4O16S5 and a molecular weight of 1967.67 g/mol. Its IUPAC name is 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

• Compound Name: 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
• PubChem CID: 158241849
• Molecular Formula: C95H61Br2F7N4O16S5
• Molecular Weight: 1967.67 g/mol
• Exact Mass: 1964.09
• IUPAC Name: 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
• SMILES: CSc1ccc2c(c1)c1oc(=O)c(Br)c(O)c1c(=O)n2Cc1ccc(F)cc1.CSc1ccc2c(c1)c1oc(=O)c(Sc3ccccc3)c(O)c1c(=O)n2Cc1ccc(F)cc1.CSc1ccc2c3oc(=O)c(Br)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1.O=c1oc2c3c(n(-c4ccc(F)cc4)c(=O)c2c(O)c1Sc1cccc(C(F)(F)F)c1)-c1ccccc1CC3
• InChI: InChI=1S/C29H17F4NO4S.C26H18FNO4S2.2C20H13BrFNO4S/c30-17-9-11-18(12-10-17)34-23-20-7-2-1-4-15(20)8-13-21(23)25-22(27(34)36)24(35)26(28(37)38-25)39-19-6-3-5-16(14-19)29(31,32)33;1-33-18-11-12-20-19(13-18)23-21(25(30)28(20)14-15-7-9-16(27)10-8-15)22(29)24(26(31)32-23)34-17-5-3-2-4-6-17;1-28-12-6-7-14-13(8-12)18-15(17(24)16(21)20(26)27-18)19(25)23(14)9-10-2-4-11(22)5-3-10;1-28-12-6-7-13-14(8-12)23(9-10-2-4-11(22)5-3-10)19(25)15-17(24)16(21)20(26)27-18(13)15/h1-7,9-12,14,35H,8,13H2;2-13,29H,14H2,1H3;2*2-8,24H,9H2,1H3
• InChIKey: GFQDMCRGLCUMLG-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 289.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.67
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?

The IUPAC name of 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 158241849) is 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione.

What is the SMILES notation for 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?

The canonical SMILES for 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is CSc1ccc2c(c1)c1oc(=O)c(Br)c(O)c1c(=O)n2Cc1ccc(F)cc1.CSc1ccc2c(c1)c1oc(=O)c(Sc3ccccc3)c(O)c1c(=O)n2Cc1ccc(F)cc1.CSc1ccc2c3oc(=O)c(Br)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1.O=c1oc2c3c(n(-c4ccc(F)cc4)c(=O)c2c(O)c1Sc1cccc(C(F)(F)F)c1)-c1ccccc1CC3.

What is the InChIKey of 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?

The InChIKey is GFQDMCRGLCUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F4NO4S.C26H18FNO4S2.2C20H13BrFNO4S/c30-17-9-11-18(12-10-17)34-23-20-7-2-1-4-15(20)8-13-21(23)25-22(27(34)36)24(35)26(28(37)38-25)39-19-6-3-5-16(14-19)29(31,32)33;1-33-18-11-12-20-19(13-18)23-21(25(30)28(20)14-15-7-9-16(27)10-8-15)22(29)24(26(31)32-23)34-17-5-3-2-4-6-17;1-28-12-6-7-14-13(8-12)18-15(17(24)16(21)20(26)27-18)19(25)23(14)9-10-2-4-11(22)5-3-10;1-28-12-6-7-13-14(8-12)23(9-10-2-4-11(22)5-3-10)19(25)15-17(24)16(21)20(26)27-18(13)15/h1-7,9-12,14,35H,8,13H2;2-13,29H,14H2,1H3;2*2-8,24H,9H2,1H3.

What are the key properties of 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione?

3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 1967.67 g/mol, XLogP of 21.57, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;3-bromo-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione;9-(4-fluorophenyl)-6-hydroxy-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione;6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanyl-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 158241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).