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

C19H12BrFN2O3 — CID 29423368

IUPAC(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cc(Br)ccc1F)CC3
InChIInChI=1S/C19H12BrFN2O3/c20-13-2-4-15(21)12(8-13)7-10-5-6-23-17(10)22-16-9-11(19(25)26)1-3-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b10-7+
InChIKeyPNEYXJLWHDXSNF-JXMROGBWSA-N
MW415.22 g/mol
LogP3.94
Rot. Bonds2

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

(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 29423368) has the molecular formula C19H12BrFN2O3 and a molecular weight of 415.22 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID29423368
Molecular FormulaC19H12BrFN2O3
Molecular Weight415.22 g/mol
Exact Mass414.00
IUPAC Name(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cc(Br)ccc1F)CC3
InChIInChI=1S/C19H12BrFN2O3/c20-13-2-4-15(21)12(8-13)7-10-5-6-23-17(10)22-16-9-11(19(25)26)1-3-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b10-7+
InChIKeyPNEYXJLWHDXSNF-JXMROGBWSA-N
XLogP3.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9448660
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555528
(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 24604627
(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555532
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 135752284
(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 24561704
(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102372
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590
6-chloro-3-[(2,3-difluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 72688925
(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 137314065

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 29423368) is (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cc(Br)ccc1F)CC3.
What is the InChIKey of (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is PNEYXJLWHDXSNF-JXMROGBWSA-N. The full InChI is InChI=1S/C19H12BrFN2O3/c20-13-2-4-15(21)12(8-13)7-10-5-6-23-17(10)22-16-9-11(19(25)26)1-3-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b10-7+.
What are the key properties of (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 415.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 29423368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).