2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

C19H23BFN3O5 — CID 123258381

About 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide

2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (PubChem CID 123258381) has the molecular formula C19H23BFN3O5 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
• PubChem CID: 123258381
• Molecular Formula: C19H23BFN3O5
• Molecular Weight: 403.22 g/mol
• Exact Mass: 403.17
• IUPAC Name: 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
• SMILES: NCc1cc(CC(=O)NC2Cc3cccc(C(O)O)c3OB2O)cc(F)c1CN
• InChI: InChI=1S/C19H23BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,19,26-28H,6-9,22-23H2,(H,24,25)
• InChIKey: OOLMMWVWULASFB-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 151.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.22
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The IUPAC name of 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide (CID 123258381) is 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide.

What is the SMILES notation for 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The canonical SMILES for 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is NCc1cc(CC(=O)NC2Cc3cccc(C(O)O)c3OB2O)cc(F)c1CN.

What is the InChIKey of 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

The InChIKey is OOLMMWVWULASFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFN3O5/c21-15-5-10(4-12(8-22)14(15)9-23)6-17(25)24-16-7-11-2-1-3-13(19(26)27)18(11)29-20(16)28/h1-5,16,19,26-28H,6-9,22-23H2,(H,24,25).

What are the key properties of 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide?

2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide has a molecular weight of 403.22 g/mol, XLogP of -0.59, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide is sourced from PubChem (CID 123258381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).