[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid

C16H15BF2N2O5 — CID 166432415

IUPAC[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2noc3c2CC(F)(F)CC3)ccc1B(O)O
InChIInChI=1S/C16H15BF2N2O5/c18-16(19)4-3-14-11(6-16)13(21-26-14)7-20-15(23)9-1-2-12(17(24)25)10(5-9)8-22/h1-2,5,8,24-25H,3-4,6-7H2,(H,20,23)
InChIKeyYMPGDRGWPLVFJZ-UHFFFAOYSA-N
MW364.11 g/mol
LogP0.22
Rot. Bonds5

About [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid

[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166432415) has the molecular formula C16H15BF2N2O5 and a molecular weight of 364.11 g/mol. Its IUPAC name is [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid
PubChem CID166432415
Molecular FormulaC16H15BF2N2O5
Molecular Weight364.11 g/mol
Exact Mass364.10
IUPAC Name[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2noc3c2CC(F)(F)CC3)ccc1B(O)O
InChIInChI=1S/C16H15BF2N2O5/c18-16(19)4-3-14-11(6-16)13(21-26-14)7-20-15(23)9-1-2-12(17(24)25)10(5-9)8-22/h1-2,5,8,24-25H,3-4,6-7H2,(H,20,23)
InChIKeyYMPGDRGWPLVFJZ-UHFFFAOYSA-N
XLogP0.22
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.11
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid (CID 166432415) is [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid is O=Cc1cc(C(=O)NCc2noc3c2CC(F)(F)CC3)ccc1B(O)O.
What is the InChIKey of [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is YMPGDRGWPLVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BF2N2O5/c18-16(19)4-3-14-11(6-16)13(21-26-14)7-20-15(23)9-1-2-12(17(24)25)10(5-9)8-22/h1-2,5,8,24-25H,3-4,6-7H2,(H,20,23).
What are the key properties of [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid?
[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 364.11 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).