CID 89160969

C21H18BFN2O2 — CID 89160969

IUPAC—
SMILES[B]Cc1ccc(C(=C)Cn2ncc(OCc3ccccc3)cc2=O)cc1F
InChIInChI=1S/C21H18BFN2O2/c1-15(17-7-8-18(11-22)20(23)9-17)13-25-21(26)10-19(12-24-25)27-14-16-5-3-2-4-6-16/h2-10,12H,1,11,13-14H2
InChIKeyLAYMRXZXHGKJAB-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.34
Rot. Bonds7

About CID 89160969

CID 89160969 (PubChem CID 89160969) has the molecular formula C21H18BFN2O2 and a molecular weight of 360.20 g/mol.

Molecular Properties

Compound NameCID 89160969
PubChem CID89160969
Molecular FormulaC21H18BFN2O2
Molecular Weight360.20 g/mol
Exact Mass360.14
IUPAC Name—
SMILES[B]Cc1ccc(C(=C)Cn2ncc(OCc3ccccc3)cc2=O)cc1F
InChIInChI=1S/C21H18BFN2O2/c1-15(17-7-8-18(11-22)20(23)9-17)13-25-21(26)10-19(12-24-25)27-14-16-5-3-2-4-6-16/h2-10,12H,1,11,13-14H2
InChIKeyLAYMRXZXHGKJAB-UHFFFAOYSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 89160969?
The IUPAC name of CID 89160969 (CID 89160969) is not available.
What is the SMILES notation for CID 89160969?
The canonical SMILES for CID 89160969 is [B]Cc1ccc(C(=C)Cn2ncc(OCc3ccccc3)cc2=O)cc1F.
What is the InChIKey of CID 89160969?
The InChIKey is LAYMRXZXHGKJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BFN2O2/c1-15(17-7-8-18(11-22)20(23)9-17)13-25-21(26)10-19(12-24-25)27-14-16-5-3-2-4-6-16/h2-10,12H,1,11,13-14H2.
What are the key properties of CID 89160969?
CID 89160969 has a molecular weight of 360.20 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89160969 is sourced from PubChem (CID 89160969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).