6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide

C13H12BrFN2O2 — CID 25235213

IUPAC6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCCC[18F])c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrFN2O2/c14-8-2-3-11-9(6-8)12(18)10(7-17-11)13(19)16-5-1-4-15/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18)/i15-1
InChIKeyBRHBOVGEZOVMAI-HUYCHCPVSA-N
MW326.16 g/mol
LogP2.38
Rot. Bonds4

About 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide

6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 25235213) has the molecular formula C13H12BrFN2O2 and a molecular weight of 326.16 g/mol. Its IUPAC name is 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID25235213
Molecular FormulaC13H12BrFN2O2
Molecular Weight326.16 g/mol
Exact Mass325.01
IUPAC Name6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCCC[18F])c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrFN2O2/c14-8-2-3-11-9(6-8)12(18)10(7-17-11)13(19)16-5-1-4-15/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18)/i15-1
InChIKeyBRHBOVGEZOVMAI-HUYCHCPVSA-N
XLogP2.38
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
6-(2-(18F)fluoroethyl)-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 25235263
6-benzyl-N-(2-(18F)fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25210565
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid
CID 166378112
N-butyl-6-(methoxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473157
methyl 3-[(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)amino]propanoate
CID 71706440
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
N-(2-hydroxyethyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 43813799
6-bromo-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 86789154
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
6-bromo-4-oxo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1H-quinoline-3-carboxamide
CID 166358857

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide (CID 25235213) is 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide is O=C(NCCC[18F])c1c[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is BRHBOVGEZOVMAI-HUYCHCPVSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-8-2-3-11-9(6-8)12(18)10(7-17-11)13(19)16-5-1-4-15/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18)/i15-1.
What are the key properties of 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide?
6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 326.16 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 25235213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).