3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C23H15FN2O4 — CID 5146854

IUPAC3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccc(F)cc2)o1)CC3
InChIInChI=1S/C23H15FN2O4/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29)
InChIKeyPAWMXFURZARYDW-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.44
Rot. Bonds3

About 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 5146854) has the molecular formula C23H15FN2O4 and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID5146854
Molecular FormulaC23H15FN2O4
Molecular Weight402.38 g/mol
Exact Mass402.10
IUPAC Name3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccc(F)cc2)o1)CC3
InChIInChI=1S/C23H15FN2O4/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29)
InChIKeyPAWMXFURZARYDW-UHFFFAOYSA-N
XLogP4.44
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 5146854) is 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccc(F)cc2)o1)CC3.
What is the InChIKey of 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is PAWMXFURZARYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29).
What are the key properties of 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 402.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 5146854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).