CID 89376705

C17H18BClN4O — CID 89376705

IUPAC—
SMILES[B]c1cnn2c(N[C@@H](CO)C(C)C)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H18BClN4O/c1-10(2)15(9-24)21-16-7-14(11-5-3-4-6-13(11)19)22-17-12(18)8-20-23(16)17/h3-8,10,15,21,24H,9H2,1-2H3/t15-/m0/s1
InChIKeyHPVJOESVDGLOIM-HNNXBMFYSA-N
MW340.62 g/mol
LogP2.27
Rot. Bonds5

About CID 89376705

CID 89376705 (PubChem CID 89376705) has the molecular formula C17H18BClN4O and a molecular weight of 340.62 g/mol.

Molecular Properties

Compound NameCID 89376705
PubChem CID89376705
Molecular FormulaC17H18BClN4O
Molecular Weight340.62 g/mol
Exact Mass340.13
IUPAC Name—
SMILES[B]c1cnn2c(N[C@@H](CO)C(C)C)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H18BClN4O/c1-10(2)15(9-24)21-16-7-14(11-5-3-4-6-13(11)19)22-17-12(18)8-20-23(16)17/h3-8,10,15,21,24H,9H2,1-2H3/t15-/m0/s1
InChIKeyHPVJOESVDGLOIM-HNNXBMFYSA-N
XLogP2.27
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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CID 89055430
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CID 88986614
CID 88986614
CID 89055429
CID 89055429
CID 89055508
CID 89055508
CID 89055259
CID 89055259
CID 89055741
CID 89055741
CID 89055374
CID 89055374
CID 89376777
CID 89376777

Frequently Asked Questions

What is the IUPAC name of CID 89376705?
The IUPAC name of CID 89376705 (CID 89376705) is not available.
What is the SMILES notation for CID 89376705?
The canonical SMILES for CID 89376705 is [B]c1cnn2c(N[C@@H](CO)C(C)C)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89376705?
The InChIKey is HPVJOESVDGLOIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18BClN4O/c1-10(2)15(9-24)21-16-7-14(11-5-3-4-6-13(11)19)22-17-12(18)8-20-23(16)17/h3-8,10,15,21,24H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of CID 89376705?
CID 89376705 has a molecular weight of 340.62 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89376705 is sourced from PubChem (CID 89376705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).