CID 88943232

C23H22BF2N5O4 — CID 88943232

IUPAC—
SMILES[B]C(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccnc(OCC(O)CO)n2)CCC3)c1
InChIInChI=1S/C23H22BF2N5O4/c24-23(25,26)16-5-1-3-15(11-16)18-7-6-14-4-2-10-31(20(14)28-18)22(34)30-19-8-9-27-21(29-19)35-13-17(33)12-32/h1,3,5-9,11,17,32-33H,2,4,10,12-13H2,(H,27,29,30,34)
InChIKeyMTKIWTLCJDZQSV-UHFFFAOYSA-N
MW481.27 g/mol
LogP2.47
Rot. Bonds7

About CID 88943232

CID 88943232 (PubChem CID 88943232) has the molecular formula C23H22BF2N5O4 and a molecular weight of 481.27 g/mol.

Molecular Properties

Compound NameCID 88943232
PubChem CID88943232
Molecular FormulaC23H22BF2N5O4
Molecular Weight481.27 g/mol
Exact Mass481.17
IUPAC Name—
SMILES[B]C(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccnc(OCC(O)CO)n2)CCC3)c1
InChIInChI=1S/C23H22BF2N5O4/c24-23(25,26)16-5-1-3-15(11-16)18-7-6-14-4-2-10-31(20(14)28-18)22(34)30-19-8-9-27-21(29-19)35-13-17(33)12-32/h1,3,5-9,11,17,32-33H,2,4,10,12-13H2,(H,27,29,30,34)
InChIKeyMTKIWTLCJDZQSV-UHFFFAOYSA-N
XLogP2.47
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
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 88943232?
The IUPAC name of CID 88943232 (CID 88943232) is not available.
What is the SMILES notation for CID 88943232?
The canonical SMILES for CID 88943232 is [B]C(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccnc(OCC(O)CO)n2)CCC3)c1.
What is the InChIKey of CID 88943232?
The InChIKey is MTKIWTLCJDZQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BF2N5O4/c24-23(25,26)16-5-1-3-15(11-16)18-7-6-14-4-2-10-31(20(14)28-18)22(34)30-19-8-9-27-21(29-19)35-13-17(33)12-32/h1,3,5-9,11,17,32-33H,2,4,10,12-13H2,(H,27,29,30,34).
What are the key properties of CID 88943232?
CID 88943232 has a molecular weight of 481.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88943232 is sourced from PubChem (CID 88943232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).