ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate

C15H14FNO4 — CID 71624259

IUPACethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O
InChIInChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3
InChIKeyACZNVLRBCVZREA-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.72
Rot. Bonds4

About ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate

ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 71624259) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
PubChem CID71624259
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Nameethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O
InChIInChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3
InChIKeyACZNVLRBCVZREA-UHFFFAOYSA-N
XLogP1.72
TPSA60.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
CID 58206231
ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate
CID 23517165
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
1-(cyclohexylmethyl)-7-fluoroindole-3-carboxamide
CID 68696518
ethyl 10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-11-carboxylate
CID 141442916
ethyl 1-(3-fluoropropyl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 118643323
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 150893862
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940937
ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate
CID 162488526
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate (CID 71624259) is ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O.
What is the InChIKey of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ACZNVLRBCVZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-2-20-15(19)11-7-17(6-9-8-21-9)13-10(14(11)18)4-3-5-12(13)16/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate?
ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71624259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).