CID 163653069

C19H18BFN4 — CID 163653069

IUPAC—
SMILES[B]c1ccc2c(c1)C(Nc1cccc(C)c1F)CCn1nnc(C)c1-2
InChIInChI=1S/C19H18BFN4/c1-11-4-3-5-17(18(11)21)22-16-8-9-25-19(12(2)23-24-25)14-7-6-13(20)10-15(14)16/h3-7,10,16,22H,8-9H2,1-2H3
InChIKeyWVHRKVHBQVEWSR-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.05
Rot. Bonds2

About CID 163653069

CID 163653069 (PubChem CID 163653069) has the molecular formula C19H18BFN4 and a molecular weight of 332.19 g/mol.

Molecular Properties

Compound NameCID 163653069
PubChem CID163653069
Molecular FormulaC19H18BFN4
Molecular Weight332.19 g/mol
Exact Mass332.16
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(Nc1cccc(C)c1F)CCn1nnc(C)c1-2
InChIInChI=1S/C19H18BFN4/c1-11-4-3-5-17(18(11)21)22-16-8-9-25-19(12(2)23-24-25)14-7-6-13(20)10-15(14)16/h3-7,10,16,22H,8-9H2,1-2H3
InChIKeyWVHRKVHBQVEWSR-UHFFFAOYSA-N
XLogP3.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 163653069?
The IUPAC name of CID 163653069 (CID 163653069) is not available.
What is the SMILES notation for CID 163653069?
The canonical SMILES for CID 163653069 is [B]c1ccc2c(c1)C(Nc1cccc(C)c1F)CCn1nnc(C)c1-2.
What is the InChIKey of CID 163653069?
The InChIKey is WVHRKVHBQVEWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BFN4/c1-11-4-3-5-17(18(11)21)22-16-8-9-25-19(12(2)23-24-25)14-7-6-13(20)10-15(14)16/h3-7,10,16,22H,8-9H2,1-2H3.
What are the key properties of CID 163653069?
CID 163653069 has a molecular weight of 332.19 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163653069 is sourced from PubChem (CID 163653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).