ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate

C18H14BrFN2O3 — CID 166439700

IUPACethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccnc(Br)c1F
InChIInChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-9-15(23)12-5-3-4-6-13(12)22(14)10-11-7-8-21-17(19)16(11)20/h3-9H,2,10H2,1H3
InChIKeySJMSUKUZHZPMHL-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.52
Rot. Bonds4

About ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate

ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate (PubChem CID 166439700) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate
PubChem CID166439700
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Nameethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccnc(Br)c1F
InChIInChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-9-15(23)12-5-3-4-6-13(12)22(14)10-11-7-8-21-17(19)16(11)20/h3-9H,2,10H2,1H3
InChIKeySJMSUKUZHZPMHL-UHFFFAOYSA-N
XLogP3.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 69158651
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
CID 15548945
ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
CID 68714563
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 5-fluoro-1-[(3-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979106
ethyl 1-[(7-fluoronaphthalen-1-yl)methyl]-5-methylindole-2-carboxylate
CID 68580497
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate (CID 166439700) is ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2ccccc2n1Cc1ccnc(Br)c1F.
What is the InChIKey of ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate?
The InChIKey is SJMSUKUZHZPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-9-15(23)12-5-3-4-6-13(12)22(14)10-11-7-8-21-17(19)16(11)20/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate?
ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate has a molecular weight of 405.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate is sourced from PubChem (CID 166439700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).