CID 70239857

C22H22BrN3O3 — CID 70239857

IUPAC—
SMILESCN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Br)c4)cc32)N=C1N
InChIInChI=1S/C22H22BrN3O3/c1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25)/t21-,22-/m0/s1
InChIKeyWSPWSEYQWBNTQI-VXKWHMMOSA-N
MW456.34 g/mol
LogP3.43
Rot. Bonds1

About CID 70239857

CID 70239857 (PubChem CID 70239857) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol.

Molecular Properties

Compound NameCID 70239857
PubChem CID70239857
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name—
SMILESCN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Br)c4)cc32)N=C1N
InChIInChI=1S/C22H22BrN3O3/c1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25)/t21-,22-/m0/s1
InChIKeyWSPWSEYQWBNTQI-VXKWHMMOSA-N
XLogP3.43
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 70239857 with MolForge

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

Launch Full Analysis

Related Compounds

CID 159743244
CID 159743244
CID 58424135
CID 58424135
CID 58424819
CID 58424819
CID 58424436
CID 58424436
CID 58423868
CID 58423868
CID 58424474
CID 58424474
CID 58424418
CID 58424418
CID 58423763
CID 58423763
CID 58424346
CID 58424346
CID 160931269
CID 160931269
CID 158005234
CID 158005234
CID 58424261
CID 58424261

Frequently Asked Questions

What is the IUPAC name of CID 70239857?
The IUPAC name of CID 70239857 (CID 70239857) is not available.
What is the SMILES notation for CID 70239857?
The canonical SMILES for CID 70239857 is CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Br)c4)cc32)N=C1N.
What is the InChIKey of CID 70239857?
The InChIKey is WSPWSEYQWBNTQI-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25)/t21-,22-/m0/s1.
What are the key properties of CID 70239857?
CID 70239857 has a molecular weight of 456.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70239857 is sourced from PubChem (CID 70239857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).