CID 166076799

C22H17BF2N4O2 — CID 166076799

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(/C=N/C)c(N)cc2F)cc1F
InChIInChI=1S/C22H17BF2N4O2/c1-27-10-14-7-16(18(25)9-19(14)26)12-4-5-13(17(24)8-12)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+
InChIKeyXOHBRGMRPQJRBS-YPXUMCKCSA-N
MW418.21 g/mol
LogP2.58
Rot. Bonds4

About CID 166076799

CID 166076799 (PubChem CID 166076799) has the molecular formula C22H17BF2N4O2 and a molecular weight of 418.21 g/mol.

Molecular Properties

Compound NameCID 166076799
PubChem CID166076799
Molecular FormulaC22H17BF2N4O2
Molecular Weight418.21 g/mol
Exact Mass418.14
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(/C=N/C)c(N)cc2F)cc1F
InChIInChI=1S/C22H17BF2N4O2/c1-27-10-14-7-16(18(25)9-19(14)26)12-4-5-13(17(24)8-12)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+
InChIKeyXOHBRGMRPQJRBS-YPXUMCKCSA-N
XLogP2.58
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076799?
The IUPAC name of CID 166076799 (CID 166076799) is not available.
What is the SMILES notation for CID 166076799?
The canonical SMILES for CID 166076799 is [B]C1(O)c2ncccc2C(=O)N1Cc1ccc(-c2cc(/C=N/C)c(N)cc2F)cc1F.
What is the InChIKey of CID 166076799?
The InChIKey is XOHBRGMRPQJRBS-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H17BF2N4O2/c1-27-10-14-7-16(18(25)9-19(14)26)12-4-5-13(17(24)8-12)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+.
What are the key properties of CID 166076799?
CID 166076799 has a molecular weight of 418.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076799 is sourced from PubChem (CID 166076799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).