ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

C16H15F2NO3 — CID 783417

IUPACethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H15F2NO3/c1-2-22-16(21)11-8-19(7-9-3-4-9)14-6-13(18)12(17)5-10(14)15(11)20/h5-6,8-9H,2-4,7H2,1H3
InChIKeyCRJPRQUHORHTDW-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.87
Rot. Bonds4

About ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 783417) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID783417
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Nameethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H15F2NO3/c1-2-22-16(21)11-8-19(7-9-3-4-9)14-6-13(18)12(17)5-10(14)15(11)20/h5-6,8-9H,2-4,7H2,1H3
InChIKeyCRJPRQUHORHTDW-UHFFFAOYSA-N
XLogP2.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53415822
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158841276

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 783417) is ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC2CC2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is CRJPRQUHORHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-2-22-16(21)11-8-19(7-9-3-4-9)14-6-13(18)12(17)5-10(14)15(11)20/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 783417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).