CID 89410917

C15H23B2N3O4 — CID 89410917

IUPAC—
SMILES[B][C@H]1CC(Cc2cn(C[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C15H23B2N3O4/c1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12/h6,9,11-15H,3-5,7-8H2,1-2H3/t9?,11?,12-,13-,14-,15-/m1/s1
InChIKeyVDQHCARZGWUQPX-AUDQVVCRSA-N
MW330.99 g/mol
LogP-0.33
Rot. Bonds7

About CID 89410917

CID 89410917 (PubChem CID 89410917) has the molecular formula C15H23B2N3O4 and a molecular weight of 330.99 g/mol.

Molecular Properties

Compound NameCID 89410917
PubChem CID89410917
Molecular FormulaC15H23B2N3O4
Molecular Weight330.99 g/mol
Exact Mass331.19
IUPAC Name—
SMILES[B][C@H]1CC(Cc2cn(C[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C15H23B2N3O4/c1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12/h6,9,11-15H,3-5,7-8H2,1-2H3/t9?,11?,12-,13-,14-,15-/m1/s1
InChIKeyVDQHCARZGWUQPX-AUDQVVCRSA-N
XLogP-0.33
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.99
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 89410917?
The IUPAC name of CID 89410917 (CID 89410917) is not available.
What is the SMILES notation for CID 89410917?
The canonical SMILES for CID 89410917 is [B][C@H]1CC(Cc2cn(C[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.
What is the InChIKey of CID 89410917?
The InChIKey is VDQHCARZGWUQPX-AUDQVVCRSA-N. The full InChI is InChI=1S/C15H23B2N3O4/c1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12/h6,9,11-15H,3-5,7-8H2,1-2H3/t9?,11?,12-,13-,14-,15-/m1/s1.
What are the key properties of CID 89410917?
CID 89410917 has a molecular weight of 330.99 g/mol, XLogP of -0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410917 is sourced from PubChem (CID 89410917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).