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

C16H14BrF2NO3 — CID 66604499

IUPAC8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CBr)c2n1C1CC1
InChIInChI=1S/C16H14BrF2NO3/c1-2-11-12(16(22)23)15(21)8-5-10(18)13(19)9(6-17)14(8)20(11)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,22,23)
InChIKeyUFZTZTNIRITGFV-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.77
Rot. Bonds4

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

8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 66604499) has the molecular formula C16H14BrF2NO3 and a molecular weight of 386.19 g/mol. Its IUPAC name is 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID66604499
Molecular FormulaC16H14BrF2NO3
Molecular Weight386.19 g/mol
Exact Mass385.01
IUPAC Name8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CBr)c2n1C1CC1
InChIInChI=1S/C16H14BrF2NO3/c1-2-11-12(16(22)23)15(21)8-5-10(18)13(19)9(6-17)14(8)20(11)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,22,23)
InChIKeyUFZTZTNIRITGFV-UHFFFAOYSA-N
XLogP3.77
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939
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
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
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
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
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (CID 66604499) is 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c(F)c(CBr)c2n1C1CC1.
What is the InChIKey of 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UFZTZTNIRITGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO3/c1-2-11-12(16(22)23)15(21)8-5-10(18)13(19)9(6-17)14(8)20(11)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,22,23).
What are the key properties of 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 386.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66604499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).