[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione

C67H48F5N5O10S — CID 157430852

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione
SMILESO=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2N2CCOCC2)C(=O)N1Cc1ccc(F)cc1.O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C35H28FN3O4.C32H20F4N2O6S/c36-26-15-13-23(14-16-26)22-39-34(40)28-29(35(39)41)33(30-27(12-7-17-37-30)31(28)38-18-20-42-21-19-38)43-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-22-15-13-19(14-16-22)18-38-30(39)24-25(31(38)40)29(43-27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26-23(12-7-17-37-26)28(24)44-45(41,42)32(34,35)36/h1-17,32H,18-22H2;1-17,27H,18H2
InChIKeyBQMZUBNBCLCJTG-UHFFFAOYSA-N
MW1210.20 g/mol
LogP12.74
Rot. Bonds15

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 157430852) has the molecular formula C67H48F5N5O10S and a molecular weight of 1210.20 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID157430852
Molecular FormulaC67H48F5N5O10S
Molecular Weight1210.20 g/mol
Exact Mass1209.30
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione
SMILESO=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2N2CCOCC2)C(=O)N1Cc1ccc(F)cc1.O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C35H28FN3O4.C32H20F4N2O6S/c36-26-15-13-23(14-16-26)22-39-34(40)28-29(35(39)41)33(30-27(12-7-17-37-30)31(28)38-18-20-42-21-19-38)43-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-22-15-13-19(14-16-22)18-38-30(39)24-25(31(38)40)29(43-27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26-23(12-7-17-37-26)28(24)44-45(41,42)32(34,35)36/h1-17,32H,18-22H2;1-17,27H,18H2
InChIKeyBQMZUBNBCLCJTG-UHFFFAOYSA-N
XLogP12.74
TPSA174.84 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.20
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione (CID 157430852) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione is O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2N2CCOCC2)C(=O)N1Cc1ccc(F)cc1.O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is BQMZUBNBCLCJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN3O4.C32H20F4N2O6S/c36-26-15-13-23(14-16-26)22-39-34(40)28-29(35(39)41)33(30-27(12-7-17-37-30)31(28)38-18-20-42-21-19-38)43-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25;33-22-15-13-19(14-16-22)18-38-30(39)24-25(31(38)40)29(43-27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26-23(12-7-17-37-26)28(24)44-45(41,42)32(34,35)36/h1-17,32H,18-22H2;1-17,27H,18H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 1210.20 g/mol, XLogP of 12.74, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-morpholin-4-ylpyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 157430852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).