[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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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).