CID 89210398

C21H22B2FN3O — CID 89210398

IUPAC—
SMILES[B]c1cc([C@@H](C)OCC2(c3ccc(F)cc3)CCNCC2)c2n[nH]c([B])c2c1
InChIInChI=1S/C21H22B2FN3O/c1-13(17-10-15(22)11-18-19(17)26-27-20(18)23)28-12-21(6-8-25-9-7-21)14-2-4-16(24)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyLEZNYEYNFZIBRT-CYBMUJFWSA-N
MW373.05 g/mol
LogP1.69
Rot. Bonds5

About CID 89210398

CID 89210398 (PubChem CID 89210398) has the molecular formula C21H22B2FN3O and a molecular weight of 373.05 g/mol.

Molecular Properties

Compound NameCID 89210398
PubChem CID89210398
Molecular FormulaC21H22B2FN3O
Molecular Weight373.05 g/mol
Exact Mass373.19
IUPAC Name—
SMILES[B]c1cc([C@@H](C)OCC2(c3ccc(F)cc3)CCNCC2)c2n[nH]c([B])c2c1
InChIInChI=1S/C21H22B2FN3O/c1-13(17-10-15(22)11-18-19(17)26-27-20(18)23)28-12-21(6-8-25-9-7-21)14-2-4-16(24)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyLEZNYEYNFZIBRT-CYBMUJFWSA-N
XLogP1.69
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 89210398?
The IUPAC name of CID 89210398 (CID 89210398) is not available.
What is the SMILES notation for CID 89210398?
The canonical SMILES for CID 89210398 is [B]c1cc([C@@H](C)OCC2(c3ccc(F)cc3)CCNCC2)c2n[nH]c([B])c2c1.
What is the InChIKey of CID 89210398?
The InChIKey is LEZNYEYNFZIBRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22B2FN3O/c1-13(17-10-15(22)11-18-19(17)26-27-20(18)23)28-12-21(6-8-25-9-7-21)14-2-4-16(24)5-3-14/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of CID 89210398?
CID 89210398 has a molecular weight of 373.05 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210398 is sourced from PubChem (CID 89210398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).