CID 89210428

C23H25BFN3O — CID 89210428

IUPAC—
SMILES[B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)c2nccnc2c1
InChIInChI=1S/C23H25BFN3O/c1-16(20-13-18(24)14-21-22(20)27-10-9-26-21)29-15-23(7-11-28(2)12-8-23)17-3-5-19(25)6-4-17/h3-6,9-10,13-14,16H,7-8,11-12,15H2,1-2H3
InChIKeyCUOQCDUUXGHIAK-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.30
Rot. Bonds5

About CID 89210428

CID 89210428 (PubChem CID 89210428) has the molecular formula C23H25BFN3O and a molecular weight of 389.28 g/mol.

Molecular Properties

Compound NameCID 89210428
PubChem CID89210428
Molecular FormulaC23H25BFN3O
Molecular Weight389.28 g/mol
Exact Mass389.21
IUPAC Name—
SMILES[B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)c2nccnc2c1
InChIInChI=1S/C23H25BFN3O/c1-16(20-13-18(24)14-21-22(20)27-10-9-26-21)29-15-23(7-11-28(2)12-8-23)17-3-5-19(25)6-4-17/h3-6,9-10,13-14,16H,7-8,11-12,15H2,1-2H3
InChIKeyCUOQCDUUXGHIAK-UHFFFAOYSA-N
XLogP3.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89210428 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 89210428?
The IUPAC name of CID 89210428 (CID 89210428) is not available.
What is the SMILES notation for CID 89210428?
The canonical SMILES for CID 89210428 is [B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C)CC2)c2nccnc2c1.
What is the InChIKey of CID 89210428?
The InChIKey is CUOQCDUUXGHIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BFN3O/c1-16(20-13-18(24)14-21-22(20)27-10-9-26-21)29-15-23(7-11-28(2)12-8-23)17-3-5-19(25)6-4-17/h3-6,9-10,13-14,16H,7-8,11-12,15H2,1-2H3.
What are the key properties of CID 89210428?
CID 89210428 has a molecular weight of 389.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210428 is sourced from PubChem (CID 89210428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).