[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate

C36H27FN4O8S — CID 58928753

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate
SMILESCS(=O)(=O)N1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3=O)C1=O
InChIInChI=1S/C36H27FN4O8S/c1-50(46,47)41-20-19-39(35(41)44)36(45)49-31-26-13-8-18-38-29(26)32(48-30(23-9-4-2-5-10-23)24-11-6-3-7-12-24)28-27(31)33(42)40(34(28)43)21-22-14-16-25(37)17-15-22/h2-18,30H,19-21H2,1H3
InChIKeyMZIHAYNMEZBYNY-UHFFFAOYSA-N
MW694.70 g/mol
LogP5.53
Rot. Bonds8

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate (PubChem CID 58928753) has the molecular formula C36H27FN4O8S and a molecular weight of 694.70 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate
PubChem CID58928753
Molecular FormulaC36H27FN4O8S
Molecular Weight694.70 g/mol
Exact Mass694.15
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate
SMILESCS(=O)(=O)N1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3=O)C1=O
InChIInChI=1S/C36H27FN4O8S/c1-50(46,47)41-20-19-39(35(41)44)36(45)49-31-26-13-8-18-38-29(26)32(48-30(23-9-4-2-5-10-23)24-11-6-3-7-12-24)28-27(31)33(42)40(34(28)43)21-22-14-16-25(37)17-15-22/h2-18,30H,19-21H2,1H3
InChIKeyMZIHAYNMEZBYNY-UHFFFAOYSA-N
XLogP5.53
TPSA143.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate 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] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate (CID 58928753) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate is CS(=O)(=O)N1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3=O)C1=O.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate?
The InChIKey is MZIHAYNMEZBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O8S/c1-50(46,47)41-20-19-39(35(41)44)36(45)49-31-26-13-8-18-38-29(26)32(48-30(23-9-4-2-5-10-23)24-11-6-3-7-12-24)28-27(31)33(42)40(34(28)43)21-22-14-16-25(37)17-15-22/h2-18,30H,19-21H2,1H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate has a molecular weight of 694.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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] 3-methylsulfonyl-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 58928753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).