CID 161159992

C27H37B4Br2FN3O4 — CID 161159992

IUPAC—
SMILESC.COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.COc1cc(C)c(Br)cn1.Cc1cc(F)ncc1Br.[B][B][B]
InChIInChI=1S/C13H20BNO3.C7H8BrNO.C6H5BrFN.CH4.B3/c1-9-7-11(16-6)15-8-10(9)14-17-12(2,3)13(4,5)18-14;1-5-3-7(10-2)9-4-6(5)8;1-4-2-6(8)9-3-5(4)7;;1-3-2/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1H4;
InChIKeyOOOOPDWDFXTEQE-UHFFFAOYSA-N
MW689.66 g/mol
LogP5.64
Rot. Bonds3

About CID 161159992

CID 161159992 (PubChem CID 161159992) has the molecular formula C27H37B4Br2FN3O4 and a molecular weight of 689.66 g/mol.

Molecular Properties

Compound NameCID 161159992
PubChem CID161159992
Molecular FormulaC27H37B4Br2FN3O4
Molecular Weight689.66 g/mol
Exact Mass688.15
IUPAC Name—
SMILESC.COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.COc1cc(C)c(Br)cn1.Cc1cc(F)ncc1Br.[B][B][B]
InChIInChI=1S/C13H20BNO3.C7H8BrNO.C6H5BrFN.CH4.B3/c1-9-7-11(16-6)15-8-10(9)14-17-12(2,3)13(4,5)18-14;1-5-3-7(10-2)9-4-6(5)8;1-4-2-6(8)9-3-5(4)7;;1-3-2/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1H4;
InChIKeyOOOOPDWDFXTEQE-UHFFFAOYSA-N
XLogP5.64
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 161159992 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161159992?
The IUPAC name of CID 161159992 (CID 161159992) is not available.
What is the SMILES notation for CID 161159992?
The canonical SMILES for CID 161159992 is C.COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.COc1cc(C)c(Br)cn1.Cc1cc(F)ncc1Br.[B][B][B].
What is the InChIKey of CID 161159992?
The InChIKey is OOOOPDWDFXTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3.C7H8BrNO.C6H5BrFN.CH4.B3/c1-9-7-11(16-6)15-8-10(9)14-17-12(2,3)13(4,5)18-14;1-5-3-7(10-2)9-4-6(5)8;1-4-2-6(8)9-3-5(4)7;;1-3-2/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1H4;.
What are the key properties of CID 161159992?
CID 161159992 has a molecular weight of 689.66 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161159992 is sourced from PubChem (CID 161159992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).