CID 144959475

C18H19B2FN4OS — CID 144959475

IUPAC—
SMILES[B]C([B])(CC1CCN(c2ccn3c(n2)nc2cccc(OC)c23)CC1)SF
InChIInChI=1S/C18H19B2FN4OS/c1-26-14-4-2-3-13-16(14)25-10-7-15(23-17(25)22-13)24-8-5-12(6-9-24)11-18(19,20)27-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3
InChIKeyJLVTWMFXOIEMIX-UHFFFAOYSA-N
MW380.07 g/mol
LogP3.11
Rot. Bonds5

About CID 144959475

CID 144959475 (PubChem CID 144959475) has the molecular formula C18H19B2FN4OS and a molecular weight of 380.07 g/mol.

Molecular Properties

Compound NameCID 144959475
PubChem CID144959475
Molecular FormulaC18H19B2FN4OS
Molecular Weight380.07 g/mol
Exact Mass380.14
IUPAC Name—
SMILES[B]C([B])(CC1CCN(c2ccn3c(n2)nc2cccc(OC)c23)CC1)SF
InChIInChI=1S/C18H19B2FN4OS/c1-26-14-4-2-3-13-16(14)25-10-7-15(23-17(25)22-13)24-8-5-12(6-9-24)11-18(19,20)27-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3
InChIKeyJLVTWMFXOIEMIX-UHFFFAOYSA-N
XLogP3.11
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.07
LogP ≤ 53.11
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 144959475?
The IUPAC name of CID 144959475 (CID 144959475) is not available.
What is the SMILES notation for CID 144959475?
The canonical SMILES for CID 144959475 is [B]C([B])(CC1CCN(c2ccn3c(n2)nc2cccc(OC)c23)CC1)SF.
What is the InChIKey of CID 144959475?
The InChIKey is JLVTWMFXOIEMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19B2FN4OS/c1-26-14-4-2-3-13-16(14)25-10-7-15(23-17(25)22-13)24-8-5-12(6-9-24)11-18(19,20)27-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3.
What are the key properties of CID 144959475?
CID 144959475 has a molecular weight of 380.07 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144959475 is sourced from PubChem (CID 144959475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).