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

C26H20F2N2O3 — CID 24872913

IUPAC3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C26H20F2N2O3/c1-33-25-20-11-17(10-15-2-6-18(27)7-3-15)12-29-23(20)24(31)22-21(25)14-30(26(22)32)13-16-4-8-19(28)9-5-16/h2-9,11-12,31H,10,13-14H2,1H3
InChIKeyQMXPMYKXLRRXLH-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.97
Rot. Bonds5

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

3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 24872913) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID24872913
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C26H20F2N2O3/c1-33-25-20-11-17(10-15-2-6-18(27)7-3-15)12-29-23(20)24(31)22-21(25)14-30(26(22)32)13-16-4-8-19(28)9-5-16/h2-9,11-12,31H,10,13-14H2,1H3
InChIKeyQMXPMYKXLRRXLH-UHFFFAOYSA-N
XLogP4.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 24872913) is 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one is COc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is QMXPMYKXLRRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c1-33-25-20-11-17(10-15-2-6-18(27)7-3-15)12-29-23(20)24(31)22-21(25)14-30(26(22)32)13-16-4-8-19(28)9-5-16/h2-9,11-12,31H,10,13-14H2,1H3.
What are the key properties of 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 446.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 24872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).