CID 166548241

C17H10B3ClF2N4O — CID 166548241

IUPAC—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCCc3c2ccnc3Cl)c2c(F)c(F)ccc21
InChIInChI=1S/C17H10B3ClF2N4O/c18-17(19,20)27-11-4-3-9(22)13(23)12(11)15(25-16(27)28)26-7-1-2-8-10(26)5-6-24-14(8)21/h3-6H,1-2,7H2
InChIKeyHBCULGNTIHUHAZ-UHFFFAOYSA-N
MW392.18 g/mol
LogP1.88
Rot. Bonds2

About CID 166548241

CID 166548241 (PubChem CID 166548241) has the molecular formula C17H10B3ClF2N4O and a molecular weight of 392.18 g/mol.

Molecular Properties

Compound NameCID 166548241
PubChem CID166548241
Molecular FormulaC17H10B3ClF2N4O
Molecular Weight392.18 g/mol
Exact Mass392.08
IUPAC Name—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCCc3c2ccnc3Cl)c2c(F)c(F)ccc21
InChIInChI=1S/C17H10B3ClF2N4O/c18-17(19,20)27-11-4-3-9(22)13(23)12(11)15(25-16(27)28)26-7-1-2-8-10(26)5-6-24-14(8)21/h3-6H,1-2,7H2
InChIKeyHBCULGNTIHUHAZ-UHFFFAOYSA-N
XLogP1.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166548241?
The IUPAC name of CID 166548241 (CID 166548241) is not available.
What is the SMILES notation for CID 166548241?
The canonical SMILES for CID 166548241 is [B]C([B])([B])n1c(=O)nc(N2CCCc3c2ccnc3Cl)c2c(F)c(F)ccc21.
What is the InChIKey of CID 166548241?
The InChIKey is HBCULGNTIHUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10B3ClF2N4O/c18-17(19,20)27-11-4-3-9(22)13(23)12(11)15(25-16(27)28)26-7-1-2-8-10(26)5-6-24-14(8)21/h3-6H,1-2,7H2.
What are the key properties of CID 166548241?
CID 166548241 has a molecular weight of 392.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548241 is sourced from PubChem (CID 166548241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).