[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate

C35H30FN3O6S — CID 58928843

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
SMILESO=C1c2c(c(OS(=O)(=O)N3CCOCC3)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,32H,18-23H2
InChIKeyVEKBGOBZYWFMPN-UHFFFAOYSA-N
MW639.71 g/mol
LogP5.65
Rot. Bonds9

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate (PubChem CID 58928843) has the molecular formula C35H30FN3O6S and a molecular weight of 639.71 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
PubChem CID58928843
Molecular FormulaC35H30FN3O6S
Molecular Weight639.71 g/mol
Exact Mass639.18
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
SMILESO=C1c2c(c(OS(=O)(=O)N3CCOCC3)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,32H,18-23H2
InChIKeyVEKBGOBZYWFMPN-UHFFFAOYSA-N
XLogP5.65
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate (CID 58928843) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate is O=C1c2c(c(OS(=O)(=O)N3CCOCC3)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The InChIKey is VEKBGOBZYWFMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,32H,18-23H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate has a molecular weight of 639.71 g/mol, XLogP of 5.65, 9 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]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate is sourced from PubChem (CID 58928843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).