CID 170573475

C22H19B5N8O3 — CID 170573475

IUPAC—
SMILESCN1CCC(O)C1=O.[B]C([B])([B])C([B])([B])n1cc(Nc2nccc(-c3cccc(-c4ccon4)n3)n2)cn1
InChIInChI=1S/C17H10B5N7O.C5H9NO2/c18-16(19,20)17(21,22)29-9-10(8-24-29)25-15-23-6-4-13(27-15)11-2-1-3-12(26-11)14-5-7-30-28-14;1-6-3-2-4(7)5(6)8/h1-9H,(H,23,25,27);4,7H,2-3H2,1H3
InChIKeyDIDUCOSSLARFJF-UHFFFAOYSA-N
MW497.51 g/mol
LogP-0.13
Rot. Bonds6

About CID 170573475

CID 170573475 (PubChem CID 170573475) has the molecular formula C22H19B5N8O3 and a molecular weight of 497.51 g/mol.

Molecular Properties

Compound NameCID 170573475
PubChem CID170573475
Molecular FormulaC22H19B5N8O3
Molecular Weight497.51 g/mol
Exact Mass498.20
IUPAC Name—
SMILESCN1CCC(O)C1=O.[B]C([B])([B])C([B])([B])n1cc(Nc2nccc(-c3cccc(-c4ccon4)n3)n2)cn1
InChIInChI=1S/C17H10B5N7O.C5H9NO2/c18-16(19,20)17(21,22)29-9-10(8-24-29)25-15-23-6-4-13(27-15)11-2-1-3-12(26-11)14-5-7-30-28-14;1-6-3-2-4(7)5(6)8/h1-9H,(H,23,25,27);4,7H,2-3H2,1H3
InChIKeyDIDUCOSSLARFJF-UHFFFAOYSA-N
XLogP-0.13
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 170573475?
The IUPAC name of CID 170573475 (CID 170573475) is not available.
What is the SMILES notation for CID 170573475?
The canonical SMILES for CID 170573475 is CN1CCC(O)C1=O.[B]C([B])([B])C([B])([B])n1cc(Nc2nccc(-c3cccc(-c4ccon4)n3)n2)cn1.
What is the InChIKey of CID 170573475?
The InChIKey is DIDUCOSSLARFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10B5N7O.C5H9NO2/c18-16(19,20)17(21,22)29-9-10(8-24-29)25-15-23-6-4-13(27-15)11-2-1-3-12(26-11)14-5-7-30-28-14;1-6-3-2-4(7)5(6)8/h1-9H,(H,23,25,27);4,7H,2-3H2,1H3.
What are the key properties of CID 170573475?
CID 170573475 has a molecular weight of 497.51 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170573475 is sourced from PubChem (CID 170573475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).