CID 123480261

C22H20B2BrN5O5 — CID 123480261

IUPAC—
SMILESCN(Cc1ccc(-c2cc(-c3nc(Br)cnc3C3(N=C4[B]O4)[B]O3)on2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H20B2BrN5O5/c1-21(2,3)32-20(31)30(4)11-12-5-7-13(8-6-12)14-9-15(34-29-14)17-18(26-10-16(25)27-17)22(24-35-22)28-19-23-33-19/h5-10H,11H2,1-4H3
InChIKeyQYDVJYWJBQXHFE-UHFFFAOYSA-N
MW535.96 g/mol
LogP3.69
Rot. Bonds6

About CID 123480261

CID 123480261 (PubChem CID 123480261) has the molecular formula C22H20B2BrN5O5 and a molecular weight of 535.96 g/mol.

Molecular Properties

Compound NameCID 123480261
PubChem CID123480261
Molecular FormulaC22H20B2BrN5O5
Molecular Weight535.96 g/mol
Exact Mass535.08
IUPAC Name—
SMILESCN(Cc1ccc(-c2cc(-c3nc(Br)cnc3C3(N=C4[B]O4)[B]O3)on2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H20B2BrN5O5/c1-21(2,3)32-20(31)30(4)11-12-5-7-13(8-6-12)14-9-15(34-29-14)17-18(26-10-16(25)27-17)22(24-35-22)28-19-23-33-19/h5-10H,11H2,1-4H3
InChIKeyQYDVJYWJBQXHFE-UHFFFAOYSA-N
XLogP3.69
TPSA118.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123480261?
The IUPAC name of CID 123480261 (CID 123480261) is not available.
What is the SMILES notation for CID 123480261?
The canonical SMILES for CID 123480261 is CN(Cc1ccc(-c2cc(-c3nc(Br)cnc3C3(N=C4[B]O4)[B]O3)on2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of CID 123480261?
The InChIKey is QYDVJYWJBQXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20B2BrN5O5/c1-21(2,3)32-20(31)30(4)11-12-5-7-13(8-6-12)14-9-15(34-29-14)17-18(26-10-16(25)27-17)22(24-35-22)28-19-23-33-19/h5-10H,11H2,1-4H3.
What are the key properties of CID 123480261?
CID 123480261 has a molecular weight of 535.96 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123480261 is sourced from PubChem (CID 123480261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).