CID 162098482

C29H23BF6N3O3 — CID 162098482

IUPAC—
SMILESO=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42)
InChIKeyBXORYIWLLYFSRQ-UHFFFAOYSA-N
MW586.32 g/mol
LogP5.12
Rot. Bonds7

About CID 162098482

CID 162098482 (PubChem CID 162098482) has the molecular formula C29H23BF6N3O3 and a molecular weight of 586.32 g/mol.

Molecular Properties

Compound NameCID 162098482
PubChem CID162098482
Molecular FormulaC29H23BF6N3O3
Molecular Weight586.32 g/mol
Exact Mass586.17
IUPAC Name—
SMILESO=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42)
InChIKeyBXORYIWLLYFSRQ-UHFFFAOYSA-N
XLogP5.12
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 162098482 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 162098482?
The IUPAC name of CID 162098482 (CID 162098482) is not available.
What is the SMILES notation for CID 162098482?
The canonical SMILES for CID 162098482 is O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.
What is the InChIKey of CID 162098482?
The InChIKey is BXORYIWLLYFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42).
What are the key properties of CID 162098482?
CID 162098482 has a molecular weight of 586.32 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162098482 is sourced from PubChem (CID 162098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).