3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

C25H18F2N2O3 — CID 136613774

IUPAC3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc3c2O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O3/c26-17-5-1-14(2-6-17)9-16-10-19-22(28-11-16)24(31)21-20(23(19)30)13-29(25(21)32)12-15-3-7-18(27)8-4-15/h1-8,10-11,30-31H,9,12-13H2
InChIKeyVKWDKZOICYGLAY-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.67
Rot. Bonds4

About 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 136613774) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID136613774
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc3c2O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H18F2N2O3/c26-17-5-1-14(2-6-17)9-16-10-19-22(28-11-16)24(31)21-20(23(19)30)13-29(25(21)32)12-15-3-7-18(27)8-4-15/h1-8,10-11,30-31H,9,12-13H2
InChIKeyVKWDKZOICYGLAY-UHFFFAOYSA-N
XLogP4.67
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 136613774) is 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is O=C1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc3c2O)CN1Cc1ccc(F)cc1.
What is the InChIKey of 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is VKWDKZOICYGLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c26-17-5-1-14(2-6-17)9-16-10-19-22(28-11-16)24(31)21-20(23(19)30)13-29(25(21)32)12-15-3-7-18(27)8-4-15/h1-8,10-11,30-31H,9,12-13H2.
What are the key properties of 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 432.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 136613774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).