3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid

C16H14BrFN2O3 — CID 140542623

IUPAC3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(Br)cc2F)c(=O)n2c1CCCC2
InChIInChI=1S/C16H14BrFN2O3/c17-9-4-5-12(11(18)7-9)19-13-8-10(16(22)23)14-3-1-2-6-20(14)15(13)21/h4-5,7-8,19H,1-3,6H2,(H,22,23)
InChIKeyDBGPZKVWJIMEQV-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.53
Rot. Bonds3

About 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid

3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid (PubChem CID 140542623) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
PubChem CID140542623
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Name3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(Br)cc2F)c(=O)n2c1CCCC2
InChIInChI=1S/C16H14BrFN2O3/c17-9-4-5-12(11(18)7-9)19-13-8-10(16(22)23)14-3-1-2-6-20(14)15(13)21/h4-5,7-8,19H,1-3,6H2,(H,22,23)
InChIKeyDBGPZKVWJIMEQV-UHFFFAOYSA-N
XLogP3.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid with MolForge

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Related Compounds

7-(4-bromo-2-fluoroanilino)-6-fluoro-8-(methylamino)-2,3-dihydro-1H-indolizin-5-one
CID 70843615
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771111
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 159419068
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908727
8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid
CID 66770673
1-amino-4-oxo-6,7,8,9-tetrahydroquinolizine-3-carboxylic acid
CID 115025723
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 90767040

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid (CID 140542623) is 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid is O=C(O)c1cc(Nc2ccc(Br)cc2F)c(=O)n2c1CCCC2.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
The InChIKey is DBGPZKVWJIMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c17-9-4-5-12(11(18)7-9)19-13-8-10(16(22)23)14-3-1-2-6-20(14)15(13)21/h4-5,7-8,19H,1-3,6H2,(H,22,23).
What are the key properties of 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid?
3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid has a molecular weight of 381.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid is sourced from PubChem (CID 140542623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).