CID 89057990

C21H14BFN6O — CID 89057990

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(-c3ccccc3F)nc12
InChIInChI=1S/C21H14BFN6O/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-9,11-12,24H,10H2
InChIKeyBYVXDDNGRXURRI-UHFFFAOYSA-N
MW396.19 g/mol
LogP2.99
Rot. Bonds5

About CID 89057990

CID 89057990 (PubChem CID 89057990) has the molecular formula C21H14BFN6O and a molecular weight of 396.19 g/mol.

Molecular Properties

Compound NameCID 89057990
PubChem CID89057990
Molecular FormulaC21H14BFN6O
Molecular Weight396.19 g/mol
Exact Mass396.13
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(-c3ccccc3F)nc12
InChIInChI=1S/C21H14BFN6O/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-9,11-12,24H,10H2
InChIKeyBYVXDDNGRXURRI-UHFFFAOYSA-N
XLogP2.99
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 89057990?
The IUPAC name of CID 89057990 (CID 89057990) is not available.
What is the SMILES notation for CID 89057990?
The canonical SMILES for CID 89057990 is [B]c1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(-c3ccccc3F)nc12.
What is the InChIKey of CID 89057990?
The InChIKey is BYVXDDNGRXURRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BFN6O/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-9,11-12,24H,10H2.
What are the key properties of CID 89057990?
CID 89057990 has a molecular weight of 396.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057990 is sourced from PubChem (CID 89057990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).