CID 166548322

C23H20B3FN4O2 — CID 166548322

IUPAC—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)N)cccc32)c2c(F)cccc21
InChIInChI=1S/C23H20B3FN4O2/c1-22(2,28)10-9-14-5-3-7-17-15(14)13-33-12-11-30(17)20-19-16(27)6-4-8-18(19)31(21(32)29-20)23(24,25)26/h3-8H,11-13,28H2,1-2H3
InChIKeyPACSGQZRSHMEOH-UHFFFAOYSA-N
MW435.87 g/mol
LogP1.37
Rot. Bonds2

About CID 166548322

CID 166548322 (PubChem CID 166548322) has the molecular formula C23H20B3FN4O2 and a molecular weight of 435.87 g/mol.

Molecular Properties

Compound NameCID 166548322
PubChem CID166548322
Molecular FormulaC23H20B3FN4O2
Molecular Weight435.87 g/mol
Exact Mass436.18
IUPAC Name—
SMILES[B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)N)cccc32)c2c(F)cccc21
InChIInChI=1S/C23H20B3FN4O2/c1-22(2,28)10-9-14-5-3-7-17-15(14)13-33-12-11-30(17)20-19-16(27)6-4-8-18(19)31(21(32)29-20)23(24,25)26/h3-8H,11-13,28H2,1-2H3
InChIKeyPACSGQZRSHMEOH-UHFFFAOYSA-N
XLogP1.37
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166548322?
The IUPAC name of CID 166548322 (CID 166548322) is not available.
What is the SMILES notation for CID 166548322?
The canonical SMILES for CID 166548322 is [B]C([B])([B])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)N)cccc32)c2c(F)cccc21.
What is the InChIKey of CID 166548322?
The InChIKey is PACSGQZRSHMEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20B3FN4O2/c1-22(2,28)10-9-14-5-3-7-17-15(14)13-33-12-11-30(17)20-19-16(27)6-4-8-18(19)31(21(32)29-20)23(24,25)26/h3-8H,11-13,28H2,1-2H3.
What are the key properties of CID 166548322?
CID 166548322 has a molecular weight of 435.87 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548322 is sourced from PubChem (CID 166548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).