CID 87692597

C24H23AsClFN5O3 — CID 87692597

IUPAC—
SMILESC[As]c1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cnc(C(C)(C)C)o3)c(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C24H23AsClFN5O3/c1-24(2,3)22-29-11-20(35-22)31-23(34)30-17-7-13(15(26)8-16(17)27)14-6-12-10-28-19(25-4)9-18(12)32(5)21(14)33/h6-11H,1-5H3,(H2,30,31,34)
InChIKeyGENAXDMEGCGFQJ-UHFFFAOYSA-N
MW558.85 g/mol
LogP4.70
Rot. Bonds4

About CID 87692597

CID 87692597 (PubChem CID 87692597) has the molecular formula C24H23AsClFN5O3 and a molecular weight of 558.85 g/mol.

Molecular Properties

Compound NameCID 87692597
PubChem CID87692597
Molecular FormulaC24H23AsClFN5O3
Molecular Weight558.85 g/mol
Exact Mass558.07
IUPAC Name—
SMILESC[As]c1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cnc(C(C)(C)C)o3)c(F)cc1Cl)c(=O)n2C
InChIInChI=1S/C24H23AsClFN5O3/c1-24(2,3)22-29-11-20(35-22)31-23(34)30-17-7-13(15(26)8-16(17)27)14-6-12-10-28-19(25-4)9-18(12)32(5)21(14)33/h6-11H,1-5H3,(H2,30,31,34)
InChIKeyGENAXDMEGCGFQJ-UHFFFAOYSA-N
XLogP4.70
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.85
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87692597?
The IUPAC name of CID 87692597 (CID 87692597) is not available.
What is the SMILES notation for CID 87692597?
The canonical SMILES for CID 87692597 is C[As]c1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cnc(C(C)(C)C)o3)c(F)cc1Cl)c(=O)n2C.
What is the InChIKey of CID 87692597?
The InChIKey is GENAXDMEGCGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23AsClFN5O3/c1-24(2,3)22-29-11-20(35-22)31-23(34)30-17-7-13(15(26)8-16(17)27)14-6-12-10-28-19(25-4)9-18(12)32(5)21(14)33/h6-11H,1-5H3,(H2,30,31,34).
What are the key properties of CID 87692597?
CID 87692597 has a molecular weight of 558.85 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87692597 is sourced from PubChem (CID 87692597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).