CID 87094306

C28H23BFN3O6 — CID 87094306

IUPAC—
SMILES[B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1=O)C(=O)C(C(=O)OCC)C2O
InChIInChI=1S/C28H23BFN3O6/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/h3-10,14,20,24,34H,2,11-13H2,1H3
InChIKeyWZUPSHDXBVVSDI-UHFFFAOYSA-N
MW527.32 g/mol
LogP1.46
Rot. Bonds7

About CID 87094306

CID 87094306 (PubChem CID 87094306) has the molecular formula C28H23BFN3O6 and a molecular weight of 527.32 g/mol.

Molecular Properties

Compound NameCID 87094306
PubChem CID87094306
Molecular FormulaC28H23BFN3O6
Molecular Weight527.32 g/mol
Exact Mass527.17
IUPAC Name—
SMILES[B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1=O)C(=O)C(C(=O)OCC)C2O
InChIInChI=1S/C28H23BFN3O6/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/h3-10,14,20,24,34H,2,11-13H2,1H3
InChIKeyWZUPSHDXBVVSDI-UHFFFAOYSA-N
XLogP1.46
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87094306?
The IUPAC name of CID 87094306 (CID 87094306) is not available.
What is the SMILES notation for CID 87094306?
The canonical SMILES for CID 87094306 is [B]c1c(Cc2ccc(F)cc2)cnc2c1N(CCN1C(=O)c3ccccc3C1=O)C(=O)C(C(=O)OCC)C2O.
What is the InChIKey of CID 87094306?
The InChIKey is WZUPSHDXBVVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BFN3O6/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/h3-10,14,20,24,34H,2,11-13H2,1H3.
What are the key properties of CID 87094306?
CID 87094306 has a molecular weight of 527.32 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87094306 is sourced from PubChem (CID 87094306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).