CID 166076521

C21H15BN4O2 — CID 166076521

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2ccc3cncn3c2)cc1
InChIInChI=1S/C21H15BN4O2/c22-21(28)19-18(2-1-9-24-19)20(27)26(21)11-14-3-5-15(6-4-14)16-7-8-17-10-23-13-25(17)12-16/h1-10,12-13,28H,11H2
InChIKeyKAXYHGQFDAAJCJ-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.32
Rot. Bonds3

About CID 166076521

CID 166076521 (PubChem CID 166076521) has the molecular formula C21H15BN4O2 and a molecular weight of 366.19 g/mol.

Molecular Properties

Compound NameCID 166076521
PubChem CID166076521
Molecular FormulaC21H15BN4O2
Molecular Weight366.19 g/mol
Exact Mass366.13
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2ccc3cncn3c2)cc1
InChIInChI=1S/C21H15BN4O2/c22-21(28)19-18(2-1-9-24-19)20(27)26(21)11-14-3-5-15(6-4-14)16-7-8-17-10-23-13-25(17)12-16/h1-10,12-13,28H,11H2
InChIKeyKAXYHGQFDAAJCJ-UHFFFAOYSA-N
XLogP2.32
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 166076521?
The IUPAC name of CID 166076521 (CID 166076521) is not available.
What is the SMILES notation for CID 166076521?
The canonical SMILES for CID 166076521 is [B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2ccc3cncn3c2)cc1.
What is the InChIKey of CID 166076521?
The InChIKey is KAXYHGQFDAAJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BN4O2/c22-21(28)19-18(2-1-9-24-19)20(27)26(21)11-14-3-5-15(6-4-14)16-7-8-17-10-23-13-25(17)12-16/h1-10,12-13,28H,11H2.
What are the key properties of CID 166076521?
CID 166076521 has a molecular weight of 366.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076521 is sourced from PubChem (CID 166076521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).