CID 171659458

C18H25B3ClN7O2 — CID 171659458

IUPAC—
SMILESOC1CCCOC1.[B]C([B])([B])N1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1
InChIInChI=1S/C13H15B3ClN7.C5H10O2/c1-23-10(7-2-4-24(5-3-7)13(14,15)16)21-22-11(23)9-8(17)6-19-12(18)20-9;6-5-2-1-3-7-4-5/h6-7H,2-5H2,1H3,(H2,18,19,20);5-6H,1-4H2
InChIKeyJHHWAZMYKHCDGL-UHFFFAOYSA-N
MW439.33 g/mol
LogP-0.04
Rot. Bonds3

About CID 171659458

CID 171659458 (PubChem CID 171659458) has the molecular formula C18H25B3ClN7O2 and a molecular weight of 439.33 g/mol.

Molecular Properties

Compound NameCID 171659458
PubChem CID171659458
Molecular FormulaC18H25B3ClN7O2
Molecular Weight439.33 g/mol
Exact Mass439.20
IUPAC Name—
SMILESOC1CCCOC1.[B]C([B])([B])N1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1
InChIInChI=1S/C13H15B3ClN7.C5H10O2/c1-23-10(7-2-4-24(5-3-7)13(14,15)16)21-22-11(23)9-8(17)6-19-12(18)20-9;6-5-2-1-3-7-4-5/h6-7H,2-5H2,1H3,(H2,18,19,20);5-6H,1-4H2
InChIKeyJHHWAZMYKHCDGL-UHFFFAOYSA-N
XLogP-0.04
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 171659458?
The IUPAC name of CID 171659458 (CID 171659458) is not available.
What is the SMILES notation for CID 171659458?
The canonical SMILES for CID 171659458 is OC1CCCOC1.[B]C([B])([B])N1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1.
What is the InChIKey of CID 171659458?
The InChIKey is JHHWAZMYKHCDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15B3ClN7.C5H10O2/c1-23-10(7-2-4-24(5-3-7)13(14,15)16)21-22-11(23)9-8(17)6-19-12(18)20-9;6-5-2-1-3-7-4-5/h6-7H,2-5H2,1H3,(H2,18,19,20);5-6H,1-4H2.
What are the key properties of CID 171659458?
CID 171659458 has a molecular weight of 439.33 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171659458 is sourced from PubChem (CID 171659458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).