ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate

C16H16F2N2O3 — CID 139810521

IUPACethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC)n(C2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H16F2N2O3/c1-3-23-16(22)13-14(21)9-6-10(17)11(18)7-12(9)20(8-4-5-8)15(13)19-2/h6-8,19H,3-5H2,1-2H3
InChIKeyQOOHKXDVUFZIIG-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.83
Rot. Bonds4

About ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate (PubChem CID 139810521) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
PubChem CID139810521
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC)n(C2CC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H16F2N2O3/c1-3-23-16(22)13-14(21)9-6-10(17)11(18)7-12(9)20(8-4-5-8)15(13)19-2/h6-8,19H,3-5H2,1-2H3
InChIKeyQOOHKXDVUFZIIG-UHFFFAOYSA-N
XLogP2.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7,8-difluoro-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]quinoline-4-carboxylate
CID 643352
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 6,7-difluoro-1-(2-fluorophenyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10408122
ethyl 8-chloro-7-fluoro-1-methyl-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate;N-methylmethanamine
CID 70432093
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
9-cyclopropyl-6,7-difluoro-3-hydroxy-2-methylthieno[2,3-b]quinolin-4-one
CID 58092837
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 154481965

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate (CID 139810521) is ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(NC)n(C2CC2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate?
The InChIKey is QOOHKXDVUFZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-3-23-16(22)13-14(21)9-6-10(17)11(18)7-12(9)20(8-4-5-8)15(13)19-2/h6-8,19H,3-5H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139810521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).