3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid

C23H22B2F2N2O7 — CID 174075137

IUPAC3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNCc2ccc(B(O)O)c(F)c2)cc(CNC(=O)c2ccc(B(O)O)c(F)c2)c1
InChIInChI=1S/C23H22B2F2N2O7/c26-20-8-13(1-3-18(20)24(33)34)10-28-11-14-5-15(7-17(6-14)23(31)32)12-29-22(30)16-2-4-19(25(35)36)21(27)9-16/h1-9,28,33-36H,10-12H2,(H,29,30)(H,31,32)
InChIKeyPOSQGZSDSIQDHB-UHFFFAOYSA-N
MW498.06 g/mol
LogP-0.76
Rot. Bonds10

About 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid

3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid (PubChem CID 174075137) has the molecular formula C23H22B2F2N2O7 and a molecular weight of 498.06 g/mol. Its IUPAC name is 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
PubChem CID174075137
Molecular FormulaC23H22B2F2N2O7
Molecular Weight498.06 g/mol
Exact Mass498.16
IUPAC Name3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNCc2ccc(B(O)O)c(F)c2)cc(CNC(=O)c2ccc(B(O)O)c(F)c2)c1
InChIInChI=1S/C23H22B2F2N2O7/c26-20-8-13(1-3-18(20)24(33)34)10-28-11-14-5-15(7-17(6-14)23(31)32)12-29-22(30)16-2-4-19(25(35)36)21(27)9-16/h1-9,28,33-36H,10-12H2,(H,29,30)(H,31,32)
InChIKeyPOSQGZSDSIQDHB-UHFFFAOYSA-N
XLogP-0.76
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.06
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
CID 142587652
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
N-benzyl-3,4-difluorobenzamide
CID 1294460
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
2-fluoro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 20714672
N-[[3-(chloromethyl)phenyl]methyl]-3,4-difluorobenzamide
CID 114302295
4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid (CID 174075137) is 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid is O=C(O)c1cc(CNCc2ccc(B(O)O)c(F)c2)cc(CNC(=O)c2ccc(B(O)O)c(F)c2)c1.
What is the InChIKey of 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid?
The InChIKey is POSQGZSDSIQDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22B2F2N2O7/c26-20-8-13(1-3-18(20)24(33)34)10-28-11-14-5-15(7-17(6-14)23(31)32)12-29-22(30)16-2-4-19(25(35)36)21(27)9-16/h1-9,28,33-36H,10-12H2,(H,29,30)(H,31,32).
What are the key properties of 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid?
3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid has a molecular weight of 498.06 g/mol, XLogP of -0.76, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 174075137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).