3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

C21H20ClN3O — CID 135883271

IUPAC3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H20ClN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyBNJZZOAGJWNLDA-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.71
Rot. Bonds2

About 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883271) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883271
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H20ClN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyBNJZZOAGJWNLDA-UHFFFAOYSA-N
XLogP5.71
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene 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 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883271) is 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Clc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is BNJZZOAGJWNLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24).
What are the key properties of 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 365.86 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).