CID 88961396

C24H20BFN4O4 — CID 88961396

IUPAC—
SMILES[B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(OC)c2)c(F)c1
InChIInChI=1S/C24H20BFN4O4/c1-28-20(31)12-19(27-18-9-6-13(25)10-17(18)26)21-22(28)29(15-4-3-5-16(11-15)34-2)24(33)30(23(21)32)14-7-8-14/h3-6,9-12,14,27H,7-8H2,1-2H3
InChIKeyABMWBTOTQVNJTM-UHFFFAOYSA-N
MW458.26 g/mol
LogP1.87
Rot. Bonds5

About CID 88961396

CID 88961396 (PubChem CID 88961396) has the molecular formula C24H20BFN4O4 and a molecular weight of 458.26 g/mol.

Molecular Properties

Compound NameCID 88961396
PubChem CID88961396
Molecular FormulaC24H20BFN4O4
Molecular Weight458.26 g/mol
Exact Mass458.16
IUPAC Name—
SMILES[B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(OC)c2)c(F)c1
InChIInChI=1S/C24H20BFN4O4/c1-28-20(31)12-19(27-18-9-6-13(25)10-17(18)26)21-22(28)29(15-4-3-5-16(11-15)34-2)24(33)30(23(21)32)14-7-8-14/h3-6,9-12,14,27H,7-8H2,1-2H3
InChIKeyABMWBTOTQVNJTM-UHFFFAOYSA-N
XLogP1.87
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 88961396?
The IUPAC name of CID 88961396 (CID 88961396) is not available.
What is the SMILES notation for CID 88961396?
The canonical SMILES for CID 88961396 is [B]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(OC)c2)c(F)c1.
What is the InChIKey of CID 88961396?
The InChIKey is ABMWBTOTQVNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BFN4O4/c1-28-20(31)12-19(27-18-9-6-13(25)10-17(18)26)21-22(28)29(15-4-3-5-16(11-15)34-2)24(33)30(23(21)32)14-7-8-14/h3-6,9-12,14,27H,7-8H2,1-2H3.
What are the key properties of CID 88961396?
CID 88961396 has a molecular weight of 458.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88961396 is sourced from PubChem (CID 88961396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).