CID 174066317

C21H22B3N7O2 — CID 174066317

IUPAC—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccc4nnc(C)n4c3)c12
InChIInChI=1S/C21H22B3N7O2/c1-11-29-30-15-4-3-12(10-31(11)15)14-9-25-17-16(14)18(33-21(22,23)24)28-19(27-17)26-13-5-7-20(2,32)8-6-13/h3-4,9-10,13,32H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyMZVGZDWGLMVCMO-UHFFFAOYSA-N
MW436.89 g/mol
LogP1.58
Rot. Bonds5

About CID 174066317

CID 174066317 (PubChem CID 174066317) has the molecular formula C21H22B3N7O2 and a molecular weight of 436.89 g/mol.

Molecular Properties

Compound NameCID 174066317
PubChem CID174066317
Molecular FormulaC21H22B3N7O2
Molecular Weight436.89 g/mol
Exact Mass437.21
IUPAC Name—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccc4nnc(C)n4c3)c12
InChIInChI=1S/C21H22B3N7O2/c1-11-29-30-15-4-3-12(10-31(11)15)14-9-25-17-16(14)18(33-21(22,23)24)28-19(27-17)26-13-5-7-20(2,32)8-6-13/h3-4,9-10,13,32H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyMZVGZDWGLMVCMO-UHFFFAOYSA-N
XLogP1.58
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 174066317?
The IUPAC name of CID 174066317 (CID 174066317) is not available.
What is the SMILES notation for CID 174066317?
The canonical SMILES for CID 174066317 is [B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccc4nnc(C)n4c3)c12.
What is the InChIKey of CID 174066317?
The InChIKey is MZVGZDWGLMVCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22B3N7O2/c1-11-29-30-15-4-3-12(10-31(11)15)14-9-25-17-16(14)18(33-21(22,23)24)28-19(27-17)26-13-5-7-20(2,32)8-6-13/h3-4,9-10,13,32H,5-8H2,1-2H3,(H2,25,26,27,28).
What are the key properties of CID 174066317?
CID 174066317 has a molecular weight of 436.89 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066317 is sourced from PubChem (CID 174066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).