CID 166122324

C25H23B3ClFN6O — CID 166122324

IUPAC—
SMILESCc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.[B]C1([B])CCCC([B])(c2cnn(C3CC3)c2)O1
InChIInChI=1S/C14H10ClFN4.C11H13B3N2O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;12-10(4-1-5-11(13,14)17-10)8-6-15-16(7-8)9-2-3-9/h3-6H,1-2H3;6-7,9H,1-5H2
InChIKeyNBWCXTOCYVESIL-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.23
Rot. Bonds3

About CID 166122324

CID 166122324 (PubChem CID 166122324) has the molecular formula C25H23B3ClFN6O and a molecular weight of 510.39 g/mol.

Molecular Properties

Compound NameCID 166122324
PubChem CID166122324
Molecular FormulaC25H23B3ClFN6O
Molecular Weight510.39 g/mol
Exact Mass510.19
IUPAC Name—
SMILESCc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.[B]C1([B])CCCC([B])(c2cnn(C3CC3)c2)O1
InChIInChI=1S/C14H10ClFN4.C11H13B3N2O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;12-10(4-1-5-11(13,14)17-10)8-6-15-16(7-8)9-2-3-9/h3-6H,1-2H3;6-7,9H,1-5H2
InChIKeyNBWCXTOCYVESIL-UHFFFAOYSA-N
XLogP4.23
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 166122324?
The IUPAC name of CID 166122324 (CID 166122324) is not available.
What is the SMILES notation for CID 166122324?
The canonical SMILES for CID 166122324 is Cc1nc2ncnc(-c3ccc(Cl)cc3F)c2nc1C.[B]C1([B])CCCC([B])(c2cnn(C3CC3)c2)O1.
What is the InChIKey of CID 166122324?
The InChIKey is NBWCXTOCYVESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4.C11H13B3N2O/c1-7-8(2)20-14-13(19-7)12(17-6-18-14)10-4-3-9(15)5-11(10)16;12-10(4-1-5-11(13,14)17-10)8-6-15-16(7-8)9-2-3-9/h3-6H,1-2H3;6-7,9H,1-5H2.
What are the key properties of CID 166122324?
CID 166122324 has a molecular weight of 510.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166122324 is sourced from PubChem (CID 166122324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).