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

C16H14BrFN2O3 — CID 66770673

IUPAC8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid
SMILESO=C(O)C1=C2C=C(Nc3ccc(Br)cc3F)CC(=O)N2CCC1
InChIInChI=1S/C16H14BrFN2O3/c17-9-3-4-13(12(18)6-9)19-10-7-14-11(16(22)23)2-1-5-20(14)15(21)8-10/h3-4,6-7,19H,1-2,5,8H2,(H,22,23)
InChIKeyRLRQPEJFVORTSJ-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.25
Rot. Bonds3

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

8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid (PubChem CID 66770673) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid.

Molecular Properties

Compound Name8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid
PubChem CID66770673
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Name8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid
SMILESO=C(O)C1=C2C=C(Nc3ccc(Br)cc3F)CC(=O)N2CCC1
InChIInChI=1S/C16H14BrFN2O3/c17-9-3-4-13(12(18)6-9)19-10-7-14-11(16(22)23)2-1-5-20(14)15(21)8-10/h3-4,6-7,19H,1-2,5,8H2,(H,22,23)
InChIKeyRLRQPEJFVORTSJ-UHFFFAOYSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
CID 140542623
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823326
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771111
4-bromo-N-(cyclohexylmethyl)-2-fluoroaniline
CID 29052172
7-(4-bromo-2-fluoroanilino)-6-fluoro-8-(methylamino)-2,3-dihydro-1H-indolizin-5-one
CID 70843615
3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
2-[(4-bromo-2-fluorophenyl)sulfamoyl]acetic acid
CID 28774124

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid?
The IUPAC name of 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid (CID 66770673) is 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid.
What is the SMILES notation for 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid?
The canonical SMILES for 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid is O=C(O)C1=C2C=C(Nc3ccc(Br)cc3F)CC(=O)N2CCC1.
What is the InChIKey of 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid?
The InChIKey is RLRQPEJFVORTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c17-9-3-4-13(12(18)6-9)19-10-7-14-11(16(22)23)2-1-5-20(14)15(21)8-10/h3-4,6-7,19H,1-2,5,8H2,(H,22,23).
What are the key properties of 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid?
8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid has a molecular weight of 381.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-fluoroanilino)-6-oxo-2,3,4,7-tetrahydroquinolizine-1-carboxylic acid is sourced from PubChem (CID 66770673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).