ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate

C18H14BrFN2O3 — CID 58206231

IUPACethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-10-22(9-12-7-6-11(19)8-21-12)16-13(17(14)23)4-3-5-15(16)20/h3-8,10H,2,9H2,1H3
InChIKeyONJCTDKGGSWTDK-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.52
Rot. Bonds4

About ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 58206231) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID58206231
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Nameethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-10-22(9-12-7-6-11(19)8-21-12)16-13(17(14)23)4-3-5-15(16)20/h3-8,10H,2,9H2,1H3
InChIKeyONJCTDKGGSWTDK-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

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Related Compounds

ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
CID 71624259
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate
CID 23517165
ethyl 1-[(2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940937
ethyl 7-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 84584071
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
ethyl 1-(3-fluoropropyl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 118643323
ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate
CID 86665055
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate (CID 58206231) is ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(Br)cn2)c2c(F)cccc2c1=O.
What is the InChIKey of ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is ONJCTDKGGSWTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-2-25-18(24)14-10-22(9-12-7-6-11(19)8-21-12)16-13(17(14)23)4-3-5-15(16)20/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-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-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58206231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).