5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione

C33H26FN2O7P — CID 10438740

IUPAC5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESO=C1c2c(c(O)c3ncccc3c2OCP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H26FN2O7P/c34-25-15-13-22(14-16-25)18-36-32(38)27-28(33(36)39)31(26-12-7-17-35-29(26)30(27)37)41-21-44(40,42-19-23-8-3-1-4-9-23)43-20-24-10-5-2-6-11-24/h1-17,37H,18-21H2
InChIKeyTZTMQSGFIAHELL-UHFFFAOYSA-N
MW612.55 g/mol
LogP6.84
Rot. Bonds11

About 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione

5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 10438740) has the molecular formula C33H26FN2O7P and a molecular weight of 612.55 g/mol. Its IUPAC name is 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID10438740
Molecular FormulaC33H26FN2O7P
Molecular Weight612.55 g/mol
Exact Mass612.15
IUPAC Name5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESO=C1c2c(c(O)c3ncccc3c2OCP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H26FN2O7P/c34-25-15-13-22(14-16-25)18-36-32(38)27-28(33(36)39)31(26-12-7-17-35-29(26)30(27)37)41-21-44(40,42-19-23-8-3-1-4-9-23)43-20-24-10-5-2-6-11-24/h1-17,37H,18-21H2
InChIKeyTZTMQSGFIAHELL-UHFFFAOYSA-N
XLogP6.84
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10404848
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 24872910
3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 24872913
3-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 25218540
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 11957776
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(difluoromethoxy)phenyl]acetamide
CID 15947640
N-[[[4-(5,9-Diethoxy-6,8-dihydro-6-oxo-7H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methyl]sulfonyl]benzeneacetamide
CID 15948329
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide
CID 15948439
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 15948558
N-(4-(5,9-diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53317842
N-(1-(4-(5,9-diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)propan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 53321772
7-(4-Fluorobenzyl)-9-hydroxy-5-methoxy-6-methyl-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 9998118

Frequently Asked Questions

What is the IUPAC name of 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (CID 10438740) is 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is O=C1c2c(c(O)c3ncccc3c2OCP(=O)(OCc2ccccc2)OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is TZTMQSGFIAHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN2O7P/c34-25-15-13-22(14-16-25)18-36-32(38)27-28(33(36)39)31(26-12-7-17-35-29(26)30(27)37)41-21-44(40,42-19-23-8-3-1-4-9-23)43-20-24-10-5-2-6-11-24/h1-17,37H,18-21H2.
What are the key properties of 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 612.55 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(phenylmethoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 10438740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).