CID 89154623

C20H18BN3O3 — CID 89154623

IUPAC—
SMILES[B]c1ccc2cc(C(=O)N3CCc4c(ccc5c4OCCO5)C3C)nn2c1
InChIInChI=1S/C20H18BN3O3/c1-12-15-4-5-18-19(27-9-8-26-18)16(15)6-7-23(12)20(25)17-10-14-3-2-13(21)11-24(14)22-17/h2-5,10-12H,6-9H2,1H3
InChIKeyXZSYUNWUVPQWAI-UHFFFAOYSA-N
MW359.19 g/mol
LogP1.66
Rot. Bonds1

About CID 89154623

CID 89154623 (PubChem CID 89154623) has the molecular formula C20H18BN3O3 and a molecular weight of 359.19 g/mol.

Molecular Properties

Compound NameCID 89154623
PubChem CID89154623
Molecular FormulaC20H18BN3O3
Molecular Weight359.19 g/mol
Exact Mass359.14
IUPAC Name—
SMILES[B]c1ccc2cc(C(=O)N3CCc4c(ccc5c4OCCO5)C3C)nn2c1
InChIInChI=1S/C20H18BN3O3/c1-12-15-4-5-18-19(27-9-8-26-18)16(15)6-7-23(12)20(25)17-10-14-3-2-13(21)11-24(14)22-17/h2-5,10-12H,6-9H2,1H3
InChIKeyXZSYUNWUVPQWAI-UHFFFAOYSA-N
XLogP1.66
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89154623?
The IUPAC name of CID 89154623 (CID 89154623) is not available.
What is the SMILES notation for CID 89154623?
The canonical SMILES for CID 89154623 is [B]c1ccc2cc(C(=O)N3CCc4c(ccc5c4OCCO5)C3C)nn2c1.
What is the InChIKey of CID 89154623?
The InChIKey is XZSYUNWUVPQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN3O3/c1-12-15-4-5-18-19(27-9-8-26-18)16(15)6-7-23(12)20(25)17-10-14-3-2-13(21)11-24(14)22-17/h2-5,10-12H,6-9H2,1H3.
What are the key properties of CID 89154623?
CID 89154623 has a molecular weight of 359.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89154623 is sourced from PubChem (CID 89154623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).