[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid

C14H17BClFN4O — CID 58475590

IUPAC[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1
InChIInChI=1S/C14H17BClFN4O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22/h7-8,22H,3-6H2,1-2H3
InChIKeyQOFPZSJZEOGYJV-UHFFFAOYSA-N
MW322.58 g/mol
LogP1.96
Rot. Bonds2

About [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid

[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid (PubChem CID 58475590) has the molecular formula C14H17BClFN4O and a molecular weight of 322.58 g/mol. Its IUPAC name is [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid
PubChem CID58475590
Molecular FormulaC14H17BClFN4O
Molecular Weight322.58 g/mol
Exact Mass322.12
IUPAC Name[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1
InChIInChI=1S/C14H17BClFN4O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22/h7-8,22H,3-6H2,1-2H3
InChIKeyQOFPZSJZEOGYJV-UHFFFAOYSA-N
XLogP1.96
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline
CID 86039288
methyl-[4-(7-methylimidazo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]borinic acid
CID 58475446
3-chloro-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazine
CID 118310232
2-chloro-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]quinoxaline
CID 108773344
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 22331907
7-fluoro-8-methyl-4-(4-methylpiperazin-1-yl)imidazo[1,2-a]quinoxaline
CID 90922100
2,4-dichloro-6-fluoro-7-methylquinazoline
CID 167510683
2,7-dichloro-3-[4-[(2,4-difluorophenyl)methylidene]piperidin-1-yl]pyrido[3,4-b]pyrazine
CID 170793964
[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
CID 171753969
4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylic acid
CID 67284689
2,2-dimethyl-N-[1-(3,6,7-trichloroquinoxalin-2-yl)pyrrolidin-3-yl]propanamide
CID 171505485

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid (CID 58475590) is [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2nc3cc(F)c(C)cc3nc2Cl)CC1.
What is the InChIKey of [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid?
The InChIKey is QOFPZSJZEOGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClFN4O/c1-9-7-11-12(8-10(9)17)19-14(13(16)18-11)20-3-5-21(6-4-20)15(2)22/h7-8,22H,3-6H2,1-2H3.
What are the key properties of [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid?
[4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid has a molecular weight of 322.58 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58475590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).