CID 166076811

C22H16BClF2N4O2 — CID 166076811

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(Cl)c(N)c(/C=N/C)c2)cc1F
InChIInChI=1S/C22H16BClF2N4O2/c1-28-9-13-5-11(6-16(24)19(13)27)12-7-17(25)15(18(26)8-12)10-30-21(31)14-3-2-4-29-20(14)22(30,23)32/h2-9,32H,10,27H2,1H3/b28-9+
InChIKeyCSEKYTMPHJYEGC-HIUVJMHLSA-N
MW452.66 g/mol
LogP3.24
Rot. Bonds4

About CID 166076811

CID 166076811 (PubChem CID 166076811) has the molecular formula C22H16BClF2N4O2 and a molecular weight of 452.66 g/mol.

Molecular Properties

Compound NameCID 166076811
PubChem CID166076811
Molecular FormulaC22H16BClF2N4O2
Molecular Weight452.66 g/mol
Exact Mass452.10
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(Cl)c(N)c(/C=N/C)c2)cc1F
InChIInChI=1S/C22H16BClF2N4O2/c1-28-9-13-5-11(6-16(24)19(13)27)12-7-17(25)15(18(26)8-12)10-30-21(31)14-3-2-4-29-20(14)22(30,23)32/h2-9,32H,10,27H2,1H3/b28-9+
InChIKeyCSEKYTMPHJYEGC-HIUVJMHLSA-N
XLogP3.24
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 53.24
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 166076811?
The IUPAC name of CID 166076811 (CID 166076811) is not available.
What is the SMILES notation for CID 166076811?
The canonical SMILES for CID 166076811 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(Cl)c(N)c(/C=N/C)c2)cc1F.
What is the InChIKey of CID 166076811?
The InChIKey is CSEKYTMPHJYEGC-HIUVJMHLSA-N. The full InChI is InChI=1S/C22H16BClF2N4O2/c1-28-9-13-5-11(6-16(24)19(13)27)12-7-17(25)15(18(26)8-12)10-30-21(31)14-3-2-4-29-20(14)22(30,23)32/h2-9,32H,10,27H2,1H3/b28-9+.
What are the key properties of CID 166076811?
CID 166076811 has a molecular weight of 452.66 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076811 is sourced from PubChem (CID 166076811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).