7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid

C13H10BrF2NO4 — CID 70384209

IUPAC7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C13H10BrF2NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(15)9(14)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1
InChIKeyXYXGTBITJPEXNQ-YFKPBYRVSA-N
MW362.13 g/mol
LogP2.29
Rot. Bonds3

About 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid

7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 70384209) has the molecular formula C13H10BrF2NO4 and a molecular weight of 362.13 g/mol. Its IUPAC name is 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID70384209
Molecular FormulaC13H10BrF2NO4
Molecular Weight362.13 g/mol
Exact Mass360.98
IUPAC Name7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C13H10BrF2NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(15)9(14)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1
InChIKeyXYXGTBITJPEXNQ-YFKPBYRVSA-N
XLogP2.29
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
2-chloro-7-[(2S)-1-hydroxypropan-2-yl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 46178094
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
(2R)-6-bromo-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 70384057
6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985892
6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
CID 58277198
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 70384209) is 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(F)c(Br)c(F)c21.
What is the InChIKey of 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XYXGTBITJPEXNQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H10BrF2NO4/c1-5(4-18)17-3-7(13(20)21)12(19)6-2-8(15)9(14)10(16)11(6)17/h2-3,5,18H,4H2,1H3,(H,20,21)/t5-/m0/s1.
What are the key properties of 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid?
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 362.13 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70384209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).