CID 166123464

C23H24BFN4O3 — CID 166123464

IUPAC—
SMILES[B]C(O)(CCC)c1cc(C)c(-c2cc3cnc(NC(=O)C4CC4F)cc3n(C)c2=O)cn1
InChIInChI=1S/C23H24BFN4O3/c1-4-5-23(24,32)19-6-12(2)16(11-26-19)14-7-13-10-27-20(9-18(13)29(3)22(14)31)28-21(30)15-8-17(15)25/h6-7,9-11,15,17,32H,4-5,8H2,1-3H3,(H,27,28,30)
InChIKeyBOCQBRJLJHMGCF-UHFFFAOYSA-N
MW434.28 g/mol
LogP2.71
Rot. Bonds6

About CID 166123464

CID 166123464 (PubChem CID 166123464) has the molecular formula C23H24BFN4O3 and a molecular weight of 434.28 g/mol.

Molecular Properties

Compound NameCID 166123464
PubChem CID166123464
Molecular FormulaC23H24BFN4O3
Molecular Weight434.28 g/mol
Exact Mass434.19
IUPAC Name—
SMILES[B]C(O)(CCC)c1cc(C)c(-c2cc3cnc(NC(=O)C4CC4F)cc3n(C)c2=O)cn1
InChIInChI=1S/C23H24BFN4O3/c1-4-5-23(24,32)19-6-12(2)16(11-26-19)14-7-13-10-27-20(9-18(13)29(3)22(14)31)28-21(30)15-8-17(15)25/h6-7,9-11,15,17,32H,4-5,8H2,1-3H3,(H,27,28,30)
InChIKeyBOCQBRJLJHMGCF-UHFFFAOYSA-N
XLogP2.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 166123464?
The IUPAC name of CID 166123464 (CID 166123464) is not available.
What is the SMILES notation for CID 166123464?
The canonical SMILES for CID 166123464 is [B]C(O)(CCC)c1cc(C)c(-c2cc3cnc(NC(=O)C4CC4F)cc3n(C)c2=O)cn1.
What is the InChIKey of CID 166123464?
The InChIKey is BOCQBRJLJHMGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BFN4O3/c1-4-5-23(24,32)19-6-12(2)16(11-26-19)14-7-13-10-27-20(9-18(13)29(3)22(14)31)28-21(30)15-8-17(15)25/h6-7,9-11,15,17,32H,4-5,8H2,1-3H3,(H,27,28,30).
What are the key properties of CID 166123464?
CID 166123464 has a molecular weight of 434.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166123464 is sourced from PubChem (CID 166123464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).