CID 174144969

C20H23B3NO — CID 174144969

IUPAC—
SMILES[B]C1(O)c2cnc(-c3ccccc3)cc2C([B])(C(C)(C)C)[B]C1(C)C
InChIInChI=1S/C20H23B3NO/c1-17(2,3)19(21)14-11-16(13-9-7-6-8-10-13)24-12-15(14)20(22,25)18(4,5)23-19/h6-12,25H,1-5H3
InChIKeyZJQDEVZKRMSDPX-UHFFFAOYSA-N
MW325.85 g/mol
LogP3.35
Rot. Bonds1

About CID 174144969

CID 174144969 (PubChem CID 174144969) has the molecular formula C20H23B3NO and a molecular weight of 325.85 g/mol.

Molecular Properties

Compound NameCID 174144969
PubChem CID174144969
Molecular FormulaC20H23B3NO
Molecular Weight325.85 g/mol
Exact Mass326.21
IUPAC Name—
SMILES[B]C1(O)c2cnc(-c3ccccc3)cc2C([B])(C(C)(C)C)[B]C1(C)C
InChIInChI=1S/C20H23B3NO/c1-17(2,3)19(21)14-11-16(13-9-7-6-8-10-13)24-12-15(14)20(22,25)18(4,5)23-19/h6-12,25H,1-5H3
InChIKeyZJQDEVZKRMSDPX-UHFFFAOYSA-N
XLogP3.35
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 174144969?
The IUPAC name of CID 174144969 (CID 174144969) is not available.
What is the SMILES notation for CID 174144969?
The canonical SMILES for CID 174144969 is [B]C1(O)c2cnc(-c3ccccc3)cc2C([B])(C(C)(C)C)[B]C1(C)C.
What is the InChIKey of CID 174144969?
The InChIKey is ZJQDEVZKRMSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23B3NO/c1-17(2,3)19(21)14-11-16(13-9-7-6-8-10-13)24-12-15(14)20(22,25)18(4,5)23-19/h6-12,25H,1-5H3.
What are the key properties of CID 174144969?
CID 174144969 has a molecular weight of 325.85 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174144969 is sourced from PubChem (CID 174144969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).