7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C16H13BrF3NO4 — CID 68992227

IUPAC7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(Br)c(OC(F)F)c2n1C1CC1
InChIInChI=1S/C16H13BrF3NO4/c1-2-9-10(15(23)24)13(22)7-5-8(18)11(17)14(25-16(19)20)12(7)21(9)6-3-4-6/h5-6,16H,2-4H2,1H3,(H,23,24)
InChIKeyXGYZUHZHDWDNHY-UHFFFAOYSA-N
MW420.18 g/mol
LogP4.10
Rot. Bonds5

About 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 68992227) has the molecular formula C16H13BrF3NO4 and a molecular weight of 420.18 g/mol. Its IUPAC name is 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID68992227
Molecular FormulaC16H13BrF3NO4
Molecular Weight420.18 g/mol
Exact Mass419.00
IUPAC Name7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)c2cc(F)c(Br)c(OC(F)F)c2n1C1CC1
InChIInChI=1S/C16H13BrF3NO4/c1-2-9-10(15(23)24)13(22)7-5-8(18)11(17)14(25-16(19)20)12(7)21(9)6-3-4-6/h5-6,16H,2-4H2,1H3,(H,23,24)
InChIKeyXGYZUHZHDWDNHY-UHFFFAOYSA-N
XLogP4.10
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66604499
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939
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
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
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
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
methyl 7-bromo-1-cyclopropyl-6-fluoro-8-methoxy-2-oxoquinoline-3-carboxylate
CID 118864749
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 68992227) is 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(C(=O)O)c(=O)c2cc(F)c(Br)c(OC(F)F)c2n1C1CC1.
What is the InChIKey of 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XGYZUHZHDWDNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO4/c1-2-9-10(15(23)24)13(22)7-5-8(18)11(17)14(25-16(19)20)12(7)21(9)6-3-4-6/h5-6,16H,2-4H2,1H3,(H,23,24).
What are the key properties of 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 420.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-2-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68992227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).