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

C19H13FN2O3 — CID 6184592

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)cc1)CC3
InChIInChI=1S/C19H13FN2O3/c20-14-4-1-11(2-5-14)9-12-7-8-22-17(12)21-16-10-13(19(24)25)3-6-15(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)/b12-9+
InChIKeyUGPNMZMTTRDHLT-FMIVXFBMSA-N
MW336.32 g/mol
LogP3.18
Rot. Bonds2

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

(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 6184592) has the molecular formula C19H13FN2O3 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID6184592
Molecular FormulaC19H13FN2O3
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)cc1)CC3
InChIInChI=1S/C19H13FN2O3/c20-14-4-1-11(2-5-14)9-12-7-8-22-17(12)21-16-10-13(19(24)25)3-6-15(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)/b12-9+
InChIKeyUGPNMZMTTRDHLT-FMIVXFBMSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 6184592) is (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)cc1)CC3.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is UGPNMZMTTRDHLT-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H13FN2O3/c20-14-4-1-11(2-5-14)9-12-7-8-22-17(12)21-16-10-13(19(24)25)3-6-15(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)/b12-9+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 336.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 6184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).