N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide

C21H18F2N4O3 — CID 171680445

IUPACN-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NC1CC12CCN(C(=O)c1c(F)cccc1F)CC2)c1ccc2nonc2c1
InChIInChI=1S/C21H18F2N4O3/c22-13-2-1-3-14(23)18(13)20(29)27-8-6-21(7-9-27)11-17(21)24-19(28)12-4-5-15-16(10-12)26-30-25-15/h1-5,10,17H,6-9,11H2,(H,24,28)
InChIKeyQDJCVKUOFFLLFV-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.93
Rot. Bonds3

About N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide

N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 171680445) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID171680445
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NC1CC12CCN(C(=O)c1c(F)cccc1F)CC2)c1ccc2nonc2c1
InChIInChI=1S/C21H18F2N4O3/c22-13-2-1-3-14(23)18(13)20(29)27-8-6-21(7-9-27)11-17(21)24-19(28)12-4-5-15-16(10-12)26-30-25-15/h1-5,10,17H,6-9,11H2,(H,24,28)
InChIKeyQDJCVKUOFFLLFV-UHFFFAOYSA-N
XLogP2.93
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide 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 N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide (CID 171680445) is N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(NC1CC12CCN(C(=O)c1c(F)cccc1F)CC2)c1ccc2nonc2c1.
What is the InChIKey of N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is QDJCVKUOFFLLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c22-13-2-1-3-14(23)18(13)20(29)27-8-6-21(7-9-27)11-17(21)24-19(28)12-4-5-15-16(10-12)26-30-25-15/h1-5,10,17H,6-9,11H2,(H,24,28).
What are the key properties of N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-difluorobenzoyl)-6-azaspiro[2.5]octan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 171680445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).