CID 174110841

C20H18BN5O4 — CID 174110841

About CID 174110841

CID 174110841 (PubChem CID 174110841) has the molecular formula C20H18BN5O4 and a molecular weight of 403.21 g/mol.

Molecular Properties

• Compound Name: CID 174110841
• PubChem CID: 174110841
• Molecular Formula: C20H18BN5O4
• Molecular Weight: 403.21 g/mol
• Exact Mass: 403.15
• IUPAC Name: —
• SMILES: [B]c1cc2c(=O)c(C(=O)O)cn3c2c(c1N1CC[C@@H](Nc2cnccn2)C1)OCC3
• InChI: InChI=1S/C20H18BN5O4/c21-14-7-12-16-19(30-6-5-26(16)10-13(18(12)27)20(28)29)17(14)25-4-1-11(9-25)24-15-8-22-2-3-23-15/h2-3,7-8,10-11H,1,4-6,9H2,(H,23,24)(H,28,29)/t11-/m1/s1
• InChIKey: HFRJVHLPSZCLJC-LLVKDONJSA-N
• XLogP: 0.37
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.21
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174110841?

The IUPAC name of CID 174110841 (CID 174110841) is not available.

What is the SMILES notation for CID 174110841?

The canonical SMILES for CID 174110841 is [B]c1cc2c(=O)c(C(=O)O)cn3c2c(c1N1CC[C@@H](Nc2cnccn2)C1)OCC3.

What is the InChIKey of CID 174110841?

The InChIKey is HFRJVHLPSZCLJC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18BN5O4/c21-14-7-12-16-19(30-6-5-26(16)10-13(18(12)27)20(28)29)17(14)25-4-1-11(9-25)24-15-8-22-2-3-23-15/h2-3,7-8,10-11H,1,4-6,9H2,(H,23,24)(H,28,29)/t11-/m1/s1.

What are the key properties of CID 174110841?

CID 174110841 has a molecular weight of 403.21 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174110841 is sourced from PubChem (CID 174110841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).