CID 171528185

C23H16B2F2N4O2 — CID 171528185

IUPAC—
SMILES[B]C([B])(O)c1ccc(-c2cc(F)c(CN3Cc4cccnc4C3=O)c(F)c2)c2cn(C)nc12
InChIInChI=1S/C23H16B2F2N4O2/c1-30-10-15-14(4-5-17(21(15)29-30)23(24,25)33)13-7-18(26)16(19(27)8-13)11-31-9-12-3-2-6-28-20(12)22(31)32/h2-8,10,33H,9,11H2,1H3
InChIKeyUPWTZMGAIQQNHV-UHFFFAOYSA-N
MW440.03 g/mol
LogP2.51
Rot. Bonds4

About CID 171528185

CID 171528185 (PubChem CID 171528185) has the molecular formula C23H16B2F2N4O2 and a molecular weight of 440.03 g/mol.

Molecular Properties

Compound NameCID 171528185
PubChem CID171528185
Molecular FormulaC23H16B2F2N4O2
Molecular Weight440.03 g/mol
Exact Mass440.14
IUPAC Name—
SMILES[B]C([B])(O)c1ccc(-c2cc(F)c(CN3Cc4cccnc4C3=O)c(F)c2)c2cn(C)nc12
InChIInChI=1S/C23H16B2F2N4O2/c1-30-10-15-14(4-5-17(21(15)29-30)23(24,25)33)13-7-18(26)16(19(27)8-13)11-31-9-12-3-2-6-28-20(12)22(31)32/h2-8,10,33H,9,11H2,1H3
InChIKeyUPWTZMGAIQQNHV-UHFFFAOYSA-N
XLogP2.51
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 171528185?
The IUPAC name of CID 171528185 (CID 171528185) is not available.
What is the SMILES notation for CID 171528185?
The canonical SMILES for CID 171528185 is [B]C([B])(O)c1ccc(-c2cc(F)c(CN3Cc4cccnc4C3=O)c(F)c2)c2cn(C)nc12.
What is the InChIKey of CID 171528185?
The InChIKey is UPWTZMGAIQQNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16B2F2N4O2/c1-30-10-15-14(4-5-17(21(15)29-30)23(24,25)33)13-7-18(26)16(19(27)8-13)11-31-9-12-3-2-6-28-20(12)22(31)32/h2-8,10,33H,9,11H2,1H3.
What are the key properties of CID 171528185?
CID 171528185 has a molecular weight of 440.03 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528185 is sourced from PubChem (CID 171528185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).