N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid

C18H21BFN3O — CID 123526075

About N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid

N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid (PubChem CID 123526075) has the molecular formula C18H21BFN3O and a molecular weight of 325.20 g/mol. Its IUPAC name is N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
• PubChem CID: 123526075
• Molecular Formula: C18H21BFN3O
• Molecular Weight: 325.20 g/mol
• Exact Mass: 325.18
• IUPAC Name: N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
• SMILES: CB(O)N[C@@]12CC[C@@H](c3cc(-c4ccccc4F)nnc31)C2(C)C
• InChI: InChI=1S/C18H21BFN3O/c1-17(2)13-8-9-18(17,23-19(3)24)16-12(13)10-15(21-22-16)11-6-4-5-7-14(11)20/h4-7,10,13,23-24H,8-9H2,1-3H3/t13-,18-/m0/s1
• InChIKey: NZGSZXOURMODHD-UGSOOPFHSA-N
• XLogP: 3.10
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.20
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid?

The IUPAC name of N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid (CID 123526075) is N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid.

What is the SMILES notation for N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid?

The canonical SMILES for N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid is CB(O)N[C@@]12CC[C@@H](c3cc(-c4ccccc4F)nnc31)C2(C)C.

What is the InChIKey of N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid?

The InChIKey is NZGSZXOURMODHD-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21BFN3O/c1-17(2)13-8-9-18(17,23-19(3)24)16-12(13)10-15(21-22-16)11-6-4-5-7-14(11)20/h4-7,10,13,23-24H,8-9H2,1-3H3/t13-,18-/m0/s1.

What are the key properties of N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid?

N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid has a molecular weight of 325.20 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid is sourced from PubChem (CID 123526075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).