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

C36H28FN3O6 — CID 58928772

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1
InChIInChI=1S/C36H28FN3O6/c37-26-15-13-23(14-16-26)22-40-34(41)28-29(35(40)42)33(45-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25)30-27(12-7-17-38-30)32(28)46-36(43)39-18-20-44-21-19-39/h1-17,31H,18-22H2
InChIKeyCEEWLJFUTGENPZ-UHFFFAOYSA-N
MW617.63 g/mol
LogP6.17
Rot. Bonds7

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (PubChem CID 58928772) has the molecular formula C36H28FN3O6 and a molecular weight of 617.63 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
PubChem CID58928772
Molecular FormulaC36H28FN3O6
Molecular Weight617.63 g/mol
Exact Mass617.20
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1
InChIInChI=1S/C36H28FN3O6/c37-26-15-13-23(14-16-26)22-40-34(41)28-29(35(40)42)33(45-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25)30-27(12-7-17-38-30)32(28)46-36(43)39-18-20-44-21-19-39/h1-17,31H,18-22H2
InChIKeyCEEWLJFUTGENPZ-UHFFFAOYSA-N
XLogP6.17
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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] morpholine-4-carboxylate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (CID 58928772) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate is O=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The InChIKey is CEEWLJFUTGENPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O6/c37-26-15-13-23(14-16-26)22-40-34(41)28-29(35(40)42)33(45-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25)30-27(12-7-17-38-30)32(28)46-36(43)39-18-20-44-21-19-39/h1-17,31H,18-22H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate has a molecular weight of 617.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] morpholine-4-carboxylate is sourced from PubChem (CID 58928772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).