CID 89393072

C19H18BClN4O2 — CID 89393072

IUPAC—
SMILES[B]c1nc(C2CCCN(C(=O)OCc3ccccc3)C2)n2ccnc(Cl)c12
InChIInChI=1S/C19H18BClN4O2/c20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2
InChIKeyQHZUTQDUZFQIRZ-UHFFFAOYSA-N
MW380.64 g/mol
LogP2.69
Rot. Bonds3

About CID 89393072

CID 89393072 (PubChem CID 89393072) has the molecular formula C19H18BClN4O2 and a molecular weight of 380.64 g/mol.

Molecular Properties

Compound NameCID 89393072
PubChem CID89393072
Molecular FormulaC19H18BClN4O2
Molecular Weight380.64 g/mol
Exact Mass380.12
IUPAC Name—
SMILES[B]c1nc(C2CCCN(C(=O)OCc3ccccc3)C2)n2ccnc(Cl)c12
InChIInChI=1S/C19H18BClN4O2/c20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2
InChIKeyQHZUTQDUZFQIRZ-UHFFFAOYSA-N
XLogP2.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.64
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89393072?
The IUPAC name of CID 89393072 (CID 89393072) is not available.
What is the SMILES notation for CID 89393072?
The canonical SMILES for CID 89393072 is [B]c1nc(C2CCCN(C(=O)OCc3ccccc3)C2)n2ccnc(Cl)c12.
What is the InChIKey of CID 89393072?
The InChIKey is QHZUTQDUZFQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BClN4O2/c20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2.
What are the key properties of CID 89393072?
CID 89393072 has a molecular weight of 380.64 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89393072 is sourced from PubChem (CID 89393072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).