SCHEMBL13275513

C44H47Cl2FN4O5 — CID 86672589

About SCHEMBL13275513

SCHEMBL13275513 (PubChem CID 86672589) has the molecular formula C44H47Cl2FN4O5 and a molecular weight of 801.79 g/mol.

Molecular Properties

• Compound Name: SCHEMBL13275513
• PubChem CID: 86672589
• Molecular Formula: C44H47Cl2FN4O5
• Molecular Weight: 801.79 g/mol
• Exact Mass: 800.29
• IUPAC Name: —
• SMILES: CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21
• InChI: InChI=1S/C44H47Cl2FN4O5/c1-42(2)18-20-43(21-19-42)44(32-16-13-28(45)23-33(32)50-41(44)55)34(31-17-22-48-39(46)35(31)47)37(40(54)49-29-14-15-30(24-52)56-25-29)51(43)36(26-9-5-3-6-10-26)38(53)27-11-7-4-8-12-27/h3-13,16-17,22-23,29-30,34,36-38,52-53H,14-15,18-21,24-25H2,1-2H3,(H,49,54)(H,50,55)/t29-,30+,34+,36-,37-,38+,44?/m1/s1
• InChIKey: XXLPZYBGAKURPB-GQRIRSSPSA-N
• XLogP: 7.66
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SCHEMBL13275513?

The IUPAC name of SCHEMBL13275513 (CID 86672589) is not available.

What is the SMILES notation for SCHEMBL13275513?

The canonical SMILES for SCHEMBL13275513 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.

What is the InChIKey of SCHEMBL13275513?

The InChIKey is XXLPZYBGAKURPB-GQRIRSSPSA-N. The full InChI is InChI=1S/C44H47Cl2FN4O5/c1-42(2)18-20-43(21-19-42)44(32-16-13-28(45)23-33(32)50-41(44)55)34(31-17-22-48-39(46)35(31)47)37(40(54)49-29-14-15-30(24-52)56-25-29)51(43)36(26-9-5-3-6-10-26)38(53)27-11-7-4-8-12-27/h3-13,16-17,22-23,29-30,34,36-38,52-53H,14-15,18-21,24-25H2,1-2H3,(H,49,54)(H,50,55)/t29-,30+,34+,36-,37-,38+,44?/m1/s1.

What are the key properties of SCHEMBL13275513?

SCHEMBL13275513 has a molecular weight of 801.79 g/mol, XLogP of 7.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for SCHEMBL13275513 is sourced from PubChem (CID 86672589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).