CID 89060794

C24H23BFN3O — CID 89060794

IUPAC—
SMILES[H]/N=c1\n(CCCOc2ccc(F)cc2)c2ccc(C)cc2n1Cc1ccc([B])cc1
InChIInChI=1S/C24H23BFN3O/c1-17-3-12-22-23(15-17)29(16-18-4-6-19(25)7-5-18)24(27)28(22)13-2-14-30-21-10-8-20(26)9-11-21/h3-12,15,27H,2,13-14,16H2,1H3/b27-24+
InChIKeyHLLUIEJWLMYTOA-SOYKGTTHSA-N
MW399.28 g/mol
LogP3.68
Rot. Bonds7

About CID 89060794

CID 89060794 (PubChem CID 89060794) has the molecular formula C24H23BFN3O and a molecular weight of 399.28 g/mol.

Molecular Properties

Compound NameCID 89060794
PubChem CID89060794
Molecular FormulaC24H23BFN3O
Molecular Weight399.28 g/mol
Exact Mass399.19
IUPAC Name—
SMILES[H]/N=c1\n(CCCOc2ccc(F)cc2)c2ccc(C)cc2n1Cc1ccc([B])cc1
InChIInChI=1S/C24H23BFN3O/c1-17-3-12-22-23(15-17)29(16-18-4-6-19(25)7-5-18)24(27)28(22)13-2-14-30-21-10-8-20(26)9-11-21/h3-12,15,27H,2,13-14,16H2,1H3/b27-24+
InChIKeyHLLUIEJWLMYTOA-SOYKGTTHSA-N
XLogP3.68
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89060794 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89060794?
The IUPAC name of CID 89060794 (CID 89060794) is not available.
What is the SMILES notation for CID 89060794?
The canonical SMILES for CID 89060794 is [H]/N=c1\n(CCCOc2ccc(F)cc2)c2ccc(C)cc2n1Cc1ccc([B])cc1.
What is the InChIKey of CID 89060794?
The InChIKey is HLLUIEJWLMYTOA-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H23BFN3O/c1-17-3-12-22-23(15-17)29(16-18-4-6-19(25)7-5-18)24(27)28(22)13-2-14-30-21-10-8-20(26)9-11-21/h3-12,15,27H,2,13-14,16H2,1H3/b27-24+.
What are the key properties of CID 89060794?
CID 89060794 has a molecular weight of 399.28 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89060794 is sourced from PubChem (CID 89060794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).