CID 89019512

C16H17BFN3O2S — CID 89019512

IUPAC—
SMILES[B]c1ccc(-c2nnc(N3CCC(C(=O)OCC)CC3)s2)c(F)c1
InChIInChI=1S/C16H17BFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyXDCDBZSPHFTONC-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.92
Rot. Bonds4

About CID 89019512

CID 89019512 (PubChem CID 89019512) has the molecular formula C16H17BFN3O2S and a molecular weight of 345.21 g/mol.

Molecular Properties

Compound NameCID 89019512
PubChem CID89019512
Molecular FormulaC16H17BFN3O2S
Molecular Weight345.21 g/mol
Exact Mass345.11
IUPAC Name—
SMILES[B]c1ccc(-c2nnc(N3CCC(C(=O)OCC)CC3)s2)c(F)c1
InChIInChI=1S/C16H17BFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyXDCDBZSPHFTONC-UHFFFAOYSA-N
XLogP1.92
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 89019512?
The IUPAC name of CID 89019512 (CID 89019512) is not available.
What is the SMILES notation for CID 89019512?
The canonical SMILES for CID 89019512 is [B]c1ccc(-c2nnc(N3CCC(C(=O)OCC)CC3)s2)c(F)c1.
What is the InChIKey of CID 89019512?
The InChIKey is XDCDBZSPHFTONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of CID 89019512?
CID 89019512 has a molecular weight of 345.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89019512 is sourced from PubChem (CID 89019512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).