CID 90049683

C26H27BF3N6O2 — CID 90049683

IUPAC—
SMILESNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C26H27BF3N6O2/c28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37/h1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35)
InChIKeyBXOLUADKMBTHNB-UHFFFAOYSA-N
MW523.35 g/mol
LogP3.44
Rot. Bonds10

About CID 90049683

CID 90049683 (PubChem CID 90049683) has the molecular formula C26H27BF3N6O2 and a molecular weight of 523.35 g/mol.

Molecular Properties

Compound NameCID 90049683
PubChem CID90049683
Molecular FormulaC26H27BF3N6O2
Molecular Weight523.35 g/mol
Exact Mass523.22
IUPAC Name—
SMILESNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C26H27BF3N6O2/c28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37/h1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35)
InChIKeyBXOLUADKMBTHNB-UHFFFAOYSA-N
XLogP3.44
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90049683?
The IUPAC name of CID 90049683 (CID 90049683) is not available.
What is the SMILES notation for CID 90049683?
The canonical SMILES for CID 90049683 is NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.
What is the InChIKey of CID 90049683?
The InChIKey is BXOLUADKMBTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N6O2/c28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37/h1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35).
What are the key properties of CID 90049683?
CID 90049683 has a molecular weight of 523.35 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90049683 is sourced from PubChem (CID 90049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).