CID 123837845

C20H22BN5O2 — CID 123837845

About CID 123837845

CID 123837845 (PubChem CID 123837845) has the molecular formula C20H22BN5O2 and a molecular weight of 375.24 g/mol.

Molecular Properties

• Compound Name: CID 123837845
• PubChem CID: 123837845
• Molecular Formula: C20H22BN5O2
• Molecular Weight: 375.24 g/mol
• Exact Mass: 375.19
• IUPAC Name: —
• SMILES: [B]c1ccc(C(C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C2CC2)cc1
• InChI: InChI=1S/C20H22BN5O2/c1-20(14-4-5-14,15-6-8-16(21)9-7-15)19-23-18(28-24-19)13-10-22-26(11-13)12-17(27)25(2)3/h6-11,14H,4-5,12H2,1-3H3
• InChIKey: WMECDVTUSYTGID-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.24
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 123837845?

The IUPAC name of CID 123837845 (CID 123837845) is not available.

What is the SMILES notation for CID 123837845?

The canonical SMILES for CID 123837845 is [B]c1ccc(C(C)(c2noc(-c3cnn(CC(=O)N(C)C)c3)n2)C2CC2)cc1.

What is the InChIKey of CID 123837845?

The InChIKey is WMECDVTUSYTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN5O2/c1-20(14-4-5-14,15-6-8-16(21)9-7-15)19-23-18(28-24-19)13-10-22-26(11-13)12-17(27)25(2)3/h6-11,14H,4-5,12H2,1-3H3.

What are the key properties of CID 123837845?

CID 123837845 has a molecular weight of 375.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 123837845 is sourced from PubChem (CID 123837845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).