[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

C41H30FN3O7S — CID 90850675

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C41H30FN3O7S/c42-29-19-17-26(18-20-29)24-44-25-33-34(41(44)48)38(51-36(27-10-3-1-4-11-27)28-12-5-2-6-13-28)35-32(16-9-21-43-35)37(33)52-53(49,50)23-22-45-39(46)30-14-7-8-15-31(30)40(45)47/h1-21,25,36,48H,22-24H2
InChIKeyFHTUZJRTFGNOFI-UHFFFAOYSA-N
MW727.77 g/mol
LogP7.26
Rot. Bonds11

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (PubChem CID 90850675) has the molecular formula C41H30FN3O7S and a molecular weight of 727.77 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
PubChem CID90850675
Molecular FormulaC41H30FN3O7S
Molecular Weight727.77 g/mol
Exact Mass727.18
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C41H30FN3O7S/c42-29-19-17-26(18-20-29)24-44-25-33-34(41(44)48)38(51-36(27-10-3-1-4-11-27)28-12-5-2-6-13-28)35-32(16-9-21-43-35)37(33)52-53(49,50)23-22-45-39(46)30-14-7-8-15-31(30)40(45)47/h1-21,25,36,48H,22-24H2
InChIKeyFHTUZJRTFGNOFI-UHFFFAOYSA-N
XLogP7.26
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (CID 90850675) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The InChIKey is FHTUZJRTFGNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30FN3O7S/c42-29-19-17-26(18-20-29)24-44-25-33-34(41(44)48)38(51-36(27-10-3-1-4-11-27)28-12-5-2-6-13-28)35-32(16-9-21-43-35)37(33)52-53(49,50)23-22-45-39(46)30-14-7-8-15-31(30)40(45)47/h1-21,25,36,48H,22-24H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate has a molecular weight of 727.77 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is sourced from PubChem (CID 90850675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).