CID 123719171

C24H24BFN4O2 — CID 123719171

IUPAC—
SMILES[B]c1cnc2[nH]cc(-c3cc(C(C)(OCOC)c4cccc(F)c4)c(C)c(CC)n3)c2n1
InChIInChI=1S/C24H24BFN4O2/c1-5-19-14(2)18(24(3,32-13-31-4)15-7-6-8-16(26)9-15)10-20(29-19)17-11-27-23-22(17)30-21(25)12-28-23/h6-12H,5,13H2,1-4H3,(H,27,28)
InChIKeyGSCWTJRFQXKDQX-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.71
Rot. Bonds7

About CID 123719171

CID 123719171 (PubChem CID 123719171) has the molecular formula C24H24BFN4O2 and a molecular weight of 430.29 g/mol.

Molecular Properties

Compound NameCID 123719171
PubChem CID123719171
Molecular FormulaC24H24BFN4O2
Molecular Weight430.29 g/mol
Exact Mass430.20
IUPAC Name—
SMILES[B]c1cnc2[nH]cc(-c3cc(C(C)(OCOC)c4cccc(F)c4)c(C)c(CC)n3)c2n1
InChIInChI=1S/C24H24BFN4O2/c1-5-19-14(2)18(24(3,32-13-31-4)15-7-6-8-16(26)9-15)10-20(29-19)17-11-27-23-22(17)30-21(25)12-28-23/h6-12H,5,13H2,1-4H3,(H,27,28)
InChIKeyGSCWTJRFQXKDQX-UHFFFAOYSA-N
XLogP3.71
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123719171?
The IUPAC name of CID 123719171 (CID 123719171) is not available.
What is the SMILES notation for CID 123719171?
The canonical SMILES for CID 123719171 is [B]c1cnc2[nH]cc(-c3cc(C(C)(OCOC)c4cccc(F)c4)c(C)c(CC)n3)c2n1.
What is the InChIKey of CID 123719171?
The InChIKey is GSCWTJRFQXKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BFN4O2/c1-5-19-14(2)18(24(3,32-13-31-4)15-7-6-8-16(26)9-15)10-20(29-19)17-11-27-23-22(17)30-21(25)12-28-23/h6-12H,5,13H2,1-4H3,(H,27,28).
What are the key properties of CID 123719171?
CID 123719171 has a molecular weight of 430.29 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123719171 is sourced from PubChem (CID 123719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).