CID 175616577

C26H23B2FN4O2 — CID 175616577

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc3nn(C)cc3c2)cc1OCC(C)C
InChIInChI=1S/C26H23B2FN4O2/c1-15(2)14-35-23-11-17(16-6-7-22-18(9-16)12-32(3)31-22)10-21(29)20(23)13-33-25(34)19-5-4-8-30-24(19)26(33,27)28/h4-12,15H,13-14H2,1-3H3
InChIKeyZOCRZGXLYZOZLL-UHFFFAOYSA-N
MW464.12 g/mol
LogP3.91
Rot. Bonds6

About CID 175616577

CID 175616577 (PubChem CID 175616577) has the molecular formula C26H23B2FN4O2 and a molecular weight of 464.12 g/mol.

Molecular Properties

Compound NameCID 175616577
PubChem CID175616577
Molecular FormulaC26H23B2FN4O2
Molecular Weight464.12 g/mol
Exact Mass464.20
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc3nn(C)cc3c2)cc1OCC(C)C
InChIInChI=1S/C26H23B2FN4O2/c1-15(2)14-35-23-11-17(16-6-7-22-18(9-16)12-32(3)31-22)10-21(29)20(23)13-33-25(34)19-5-4-8-30-24(19)26(33,27)28/h4-12,15H,13-14H2,1-3H3
InChIKeyZOCRZGXLYZOZLL-UHFFFAOYSA-N
XLogP3.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.12
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 175616577?
The IUPAC name of CID 175616577 (CID 175616577) is not available.
What is the SMILES notation for CID 175616577?
The canonical SMILES for CID 175616577 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc3nn(C)cc3c2)cc1OCC(C)C.
What is the InChIKey of CID 175616577?
The InChIKey is ZOCRZGXLYZOZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23B2FN4O2/c1-15(2)14-35-23-11-17(16-6-7-22-18(9-16)12-32(3)31-22)10-21(29)20(23)13-33-25(34)19-5-4-8-30-24(19)26(33,27)28/h4-12,15H,13-14H2,1-3H3.
What are the key properties of CID 175616577?
CID 175616577 has a molecular weight of 464.12 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616577 is sourced from PubChem (CID 175616577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).