1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid

C16H15F2NO4 — CID 66604939

IUPAC1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CO)c2n1C1CC1
InChIInChI=1S/C16H15F2NO4/c1-2-11-12(16(22)23)15(21)8-5-10(17)13(18)9(6-20)14(8)19(11)7-3-4-7/h5,7,20H,2-4,6H2,1H3,(H,22,23)
InChIKeyYFYIIJSEZFUWSV-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.37
Rot. Bonds4

About 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 66604939) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID66604939
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CO)c2n1C1CC1
InChIInChI=1S/C16H15F2NO4/c1-2-11-12(16(22)23)15(21)8-5-10(17)13(18)9(6-20)14(8)19(11)7-3-4-7/h5,7,20H,2-4,6H2,1H3,(H,22,23)
InChIKeyYFYIIJSEZFUWSV-UHFFFAOYSA-N
XLogP2.37
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66604499
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 68992227
20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,18-nonaene-18-carboxylic acid
CID 68525927
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
CID 87070752
6-chloro-20-cyclopropyl-19-ethyl-14-fluoro-17-oxo-2,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,18-nonaene-18-carboxylic acid
CID 68520976
1-cyclopropyl-2-ethyl-6,7-difluoro-8-[3-[(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-ynyl]-4-oxoquinoline-3-carboxylic acid
CID 66605861
3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82240235
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
CID 54337576

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid (CID 66604939) is 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CO)c2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YFYIIJSEZFUWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-2-11-12(16(22)23)15(21)8-5-10(17)13(18)9(6-20)14(8)19(11)7-3-4-7/h5,7,20H,2-4,6H2,1H3,(H,22,23).
What are the key properties of 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).