1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one

C24H18BrFN2O — CID 143465478

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
SMILESC=C(c1ccc(F)c(C)c1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C24H18BrFN2O/c1-15-12-17(10-11-21(15)26)16(2)20-14-28(13-18-6-5-9-23(25)27-18)22-8-4-3-7-19(22)24(20)29/h3-12,14H,2,13H2,1H3
InChIKeyRSFSZXHEPNFCFU-UHFFFAOYSA-N
MW449.32 g/mol
LogP5.72
Rot. Bonds4

About 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one

1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one (PubChem CID 143465478) has the molecular formula C24H18BrFN2O and a molecular weight of 449.32 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
PubChem CID143465478
Molecular FormulaC24H18BrFN2O
Molecular Weight449.32 g/mol
Exact Mass448.06
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
SMILESC=C(c1ccc(F)c(C)c1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C24H18BrFN2O/c1-15-12-17(10-11-21(15)26)16(2)20-14-28(13-18-6-5-9-23(25)27-18)22-8-4-3-7-19(22)24(20)29/h3-12,14H,2,13H2,1H3
InChIKeyRSFSZXHEPNFCFU-UHFFFAOYSA-N
XLogP5.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one (CID 143465478) is 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one is C=C(c1ccc(F)c(C)c1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one?
The InChIKey is RSFSZXHEPNFCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O/c1-15-12-17(10-11-21(15)26)16(2)20-14-28(13-18-6-5-9-23(25)27-18)22-8-4-3-7-19(22)24(20)29/h3-12,14H,2,13H2,1H3.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one?
1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one has a molecular weight of 449.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one is sourced from PubChem (CID 143465478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).