CID 171528364

C26H27BF2N4O3 — CID 171528364

IUPAC—
SMILES[B]C(O)(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(C(C)(C)O)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C26H27BF2N4O3/c1-25(2,35)20-8-7-17(18(12-31-3)23(20)30)16-10-21(28)19(22(29)11-16)13-33(4)26(27,36)24-15(14-34)6-5-9-32-24/h5-12,14,35-36H,13,30H2,1-4H3/b31-12+
InChIKeyGMTOZOAPTIIVFN-KLPHOBTLSA-N
MW492.34 g/mol
LogP3.10
Rot. Bonds8

About CID 171528364

CID 171528364 (PubChem CID 171528364) has the molecular formula C26H27BF2N4O3 and a molecular weight of 492.34 g/mol.

Molecular Properties

Compound NameCID 171528364
PubChem CID171528364
Molecular FormulaC26H27BF2N4O3
Molecular Weight492.34 g/mol
Exact Mass492.21
IUPAC Name—
SMILES[B]C(O)(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(C(C)(C)O)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C26H27BF2N4O3/c1-25(2,35)20-8-7-17(18(12-31-3)23(20)30)16-10-21(28)19(22(29)11-16)13-33(4)26(27,36)24-15(14-34)6-5-9-32-24/h5-12,14,35-36H,13,30H2,1-4H3/b31-12+
InChIKeyGMTOZOAPTIIVFN-KLPHOBTLSA-N
XLogP3.10
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171528364?
The IUPAC name of CID 171528364 (CID 171528364) is not available.
What is the SMILES notation for CID 171528364?
The canonical SMILES for CID 171528364 is [B]C(O)(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(C(C)(C)O)c(N)c2/C=N/C)cc1F.
What is the InChIKey of CID 171528364?
The InChIKey is GMTOZOAPTIIVFN-KLPHOBTLSA-N. The full InChI is InChI=1S/C26H27BF2N4O3/c1-25(2,35)20-8-7-17(18(12-31-3)23(20)30)16-10-21(28)19(22(29)11-16)13-33(4)26(27,36)24-15(14-34)6-5-9-32-24/h5-12,14,35-36H,13,30H2,1-4H3/b31-12+.
What are the key properties of CID 171528364?
CID 171528364 has a molecular weight of 492.34 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528364 is sourced from PubChem (CID 171528364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).