CID 166076455

C22H16BFN4O2 — CID 166076455

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(F)cc3nn(C)cc23)cc1
InChIInChI=1S/C22H16BFN4O2/c1-27-12-18-17(9-15(24)10-19(18)26-27)14-6-4-13(5-7-14)11-28-21(29)16-3-2-8-25-20(16)22(28,23)30/h2-10,12,30H,11H2,1H3
InChIKeyFHZWHSRDSIXJPM-UHFFFAOYSA-N
MW398.21 g/mol
LogP2.70
Rot. Bonds3

About CID 166076455

CID 166076455 (PubChem CID 166076455) has the molecular formula C22H16BFN4O2 and a molecular weight of 398.21 g/mol.

Molecular Properties

Compound NameCID 166076455
PubChem CID166076455
Molecular FormulaC22H16BFN4O2
Molecular Weight398.21 g/mol
Exact Mass398.14
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(F)cc3nn(C)cc23)cc1
InChIInChI=1S/C22H16BFN4O2/c1-27-12-18-17(9-15(24)10-19(18)26-27)14-6-4-13(5-7-14)11-28-21(29)16-3-2-8-25-20(16)22(28,23)30/h2-10,12,30H,11H2,1H3
InChIKeyFHZWHSRDSIXJPM-UHFFFAOYSA-N
XLogP2.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.70
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 166076455?
The IUPAC name of CID 166076455 (CID 166076455) is not available.
What is the SMILES notation for CID 166076455?
The canonical SMILES for CID 166076455 is [B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(F)cc3nn(C)cc23)cc1.
What is the InChIKey of CID 166076455?
The InChIKey is FHZWHSRDSIXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BFN4O2/c1-27-12-18-17(9-15(24)10-19(18)26-27)14-6-4-13(5-7-14)11-28-21(29)16-3-2-8-25-20(16)22(28,23)30/h2-10,12,30H,11H2,1H3.
What are the key properties of CID 166076455?
CID 166076455 has a molecular weight of 398.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076455 is sourced from PubChem (CID 166076455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).