CID 166076839

C21H14BClFN5O2 — CID 166076839

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccnc3nn(C)cc23)cc1Cl
InChIInChI=1S/C21H14BClFN5O2/c1-28-9-14-12(4-6-26-19(14)27-28)11-7-16(23)15(17(24)8-11)10-29-20(30)13-3-2-5-25-18(13)21(29,22)31/h2-9,31H,10H2,1H3
InChIKeySGIVZYDKFOPVBT-UHFFFAOYSA-N
MW433.64 g/mol
LogP2.75
Rot. Bonds3

About CID 166076839

CID 166076839 (PubChem CID 166076839) has the molecular formula C21H14BClFN5O2 and a molecular weight of 433.64 g/mol.

Molecular Properties

Compound NameCID 166076839
PubChem CID166076839
Molecular FormulaC21H14BClFN5O2
Molecular Weight433.64 g/mol
Exact Mass433.09
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccnc3nn(C)cc23)cc1Cl
InChIInChI=1S/C21H14BClFN5O2/c1-28-9-14-12(4-6-26-19(14)27-28)11-7-16(23)15(17(24)8-11)10-29-20(30)13-3-2-5-25-18(13)21(29,22)31/h2-9,31H,10H2,1H3
InChIKeySGIVZYDKFOPVBT-UHFFFAOYSA-N
XLogP2.75
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 166076839?
The IUPAC name of CID 166076839 (CID 166076839) is not available.
What is the SMILES notation for CID 166076839?
The canonical SMILES for CID 166076839 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccnc3nn(C)cc23)cc1Cl.
What is the InChIKey of CID 166076839?
The InChIKey is SGIVZYDKFOPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BClFN5O2/c1-28-9-14-12(4-6-26-19(14)27-28)11-7-16(23)15(17(24)8-11)10-29-20(30)13-3-2-5-25-18(13)21(29,22)31/h2-9,31H,10H2,1H3.
What are the key properties of CID 166076839?
CID 166076839 has a molecular weight of 433.64 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076839 is sourced from PubChem (CID 166076839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).