CID 142523922

C18H18B3N7O2 — CID 142523922

IUPAC—
SMILES[B]C([B])([B])Oc1ncccc1Nc1cc(NC)n2ncc(C(=O)NC3CCC3)c2n1
InChIInChI=1S/C18H18B3N7O2/c1-22-14-8-13(26-12-6-3-7-23-17(12)30-18(19,20)21)27-15-11(9-24-28(14)15)16(29)25-10-4-2-5-10/h3,6-10,22H,2,4-5H2,1H3,(H,25,29)(H,26,27)
InChIKeyVIMSCISLKTZVLA-UHFFFAOYSA-N
MW396.83 g/mol
LogP0.69
Rot. Bonds7

About CID 142523922

CID 142523922 (PubChem CID 142523922) has the molecular formula C18H18B3N7O2 and a molecular weight of 396.83 g/mol.

Molecular Properties

Compound NameCID 142523922
PubChem CID142523922
Molecular FormulaC18H18B3N7O2
Molecular Weight396.83 g/mol
Exact Mass397.18
IUPAC Name—
SMILES[B]C([B])([B])Oc1ncccc1Nc1cc(NC)n2ncc(C(=O)NC3CCC3)c2n1
InChIInChI=1S/C18H18B3N7O2/c1-22-14-8-13(26-12-6-3-7-23-17(12)30-18(19,20)21)27-15-11(9-24-28(14)15)16(29)25-10-4-2-5-10/h3,6-10,22H,2,4-5H2,1H3,(H,25,29)(H,26,27)
InChIKeyVIMSCISLKTZVLA-UHFFFAOYSA-N
XLogP0.69
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 142523922 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 142523922?
The IUPAC name of CID 142523922 (CID 142523922) is not available.
What is the SMILES notation for CID 142523922?
The canonical SMILES for CID 142523922 is [B]C([B])([B])Oc1ncccc1Nc1cc(NC)n2ncc(C(=O)NC3CCC3)c2n1.
What is the InChIKey of CID 142523922?
The InChIKey is VIMSCISLKTZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18B3N7O2/c1-22-14-8-13(26-12-6-3-7-23-17(12)30-18(19,20)21)27-15-11(9-24-28(14)15)16(29)25-10-4-2-5-10/h3,6-10,22H,2,4-5H2,1H3,(H,25,29)(H,26,27).
What are the key properties of CID 142523922?
CID 142523922 has a molecular weight of 396.83 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142523922 is sourced from PubChem (CID 142523922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).