CID 156662394

C25H24BFN5O4 — CID 156662394

IUPAC—
SMILESCOCCOc1cc(F)ccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C25H24BFN5O4/c1-25(14-33)13-32(26-15-34)23-17(12-28)9-16(10-19(23)25)20-5-6-29-24(30-20)31-21-4-3-18(27)11-22(21)36-8-7-35-2/h3-6,9-11,15,33H,7-8,13-14H2,1-2H3,(H,29,30,31)/t25-/m1/s1
InChIKeyYZZAMOHDVXSIAX-RUZDIDTESA-N
MW488.31 g/mol
LogP2.80
Rot. Bonds10

About CID 156662394

CID 156662394 (PubChem CID 156662394) has the molecular formula C25H24BFN5O4 and a molecular weight of 488.31 g/mol.

Molecular Properties

Compound NameCID 156662394
PubChem CID156662394
Molecular FormulaC25H24BFN5O4
Molecular Weight488.31 g/mol
Exact Mass488.19
IUPAC Name—
SMILESCOCCOc1cc(F)ccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C25H24BFN5O4/c1-25(14-33)13-32(26-15-34)23-17(12-28)9-16(10-19(23)25)20-5-6-29-24(30-20)31-21-4-3-18(27)11-22(21)36-8-7-35-2/h3-6,9-11,15,33H,7-8,13-14H2,1-2H3,(H,29,30,31)/t25-/m1/s1
InChIKeyYZZAMOHDVXSIAX-RUZDIDTESA-N
XLogP2.80
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156662394?
The IUPAC name of CID 156662394 (CID 156662394) is not available.
What is the SMILES notation for CID 156662394?
The canonical SMILES for CID 156662394 is COCCOc1cc(F)ccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3[B]C=O)n1.
What is the InChIKey of CID 156662394?
The InChIKey is YZZAMOHDVXSIAX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24BFN5O4/c1-25(14-33)13-32(26-15-34)23-17(12-28)9-16(10-19(23)25)20-5-6-29-24(30-20)31-21-4-3-18(27)11-22(21)36-8-7-35-2/h3-6,9-11,15,33H,7-8,13-14H2,1-2H3,(H,29,30,31)/t25-/m1/s1.
What are the key properties of CID 156662394?
CID 156662394 has a molecular weight of 488.31 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662394 is sourced from PubChem (CID 156662394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).