CID 163521906

C28H25BFN3O6 — CID 163521906

IUPAC—
SMILES[B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1O)C(=O)C(C(=O)OCC)C2O
InChIInChI=1S/C28H25BFN3O6/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36/h3-10,14,20,24-25,34-35H,2,11-13H2,1H3
InChIKeyVAECVKYVCLTYIK-UHFFFAOYSA-N
MW529.33 g/mol
LogP1.31
Rot. Bonds7

About CID 163521906

CID 163521906 (PubChem CID 163521906) has the molecular formula C28H25BFN3O6 and a molecular weight of 529.33 g/mol.

Molecular Properties

Compound NameCID 163521906
PubChem CID163521906
Molecular FormulaC28H25BFN3O6
Molecular Weight529.33 g/mol
Exact Mass529.18
IUPAC Name—
SMILES[B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1O)C(=O)C(C(=O)OCC)C2O
InChIInChI=1S/C28H25BFN3O6/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36/h3-10,14,20,24-25,34-35H,2,11-13H2,1H3
InChIKeyVAECVKYVCLTYIK-UHFFFAOYSA-N
XLogP1.31
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163521906?
The IUPAC name of CID 163521906 (CID 163521906) is not available.
What is the SMILES notation for CID 163521906?
The canonical SMILES for CID 163521906 is [B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1O)C(=O)C(C(=O)OCC)C2O.
What is the InChIKey of CID 163521906?
The InChIKey is VAECVKYVCLTYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BFN3O6/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36/h3-10,14,20,24-25,34-35H,2,11-13H2,1H3.
What are the key properties of CID 163521906?
CID 163521906 has a molecular weight of 529.33 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163521906 is sourced from PubChem (CID 163521906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).