2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane

C22H30ClFN4O2 — CID 169216637

IUPAC2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane
SMILESCC.CC1(NC(=O)CN2CC3(CC(Cc4nc5c(F)ccc(Cl)c5[nH]4)C3)C2)COC1
InChIInChI=1S/C20H24ClFN4O2.C2H6/c1-19(10-28-11-19)25-16(27)7-26-8-20(9-26)5-12(6-20)4-15-23-17-13(21)2-3-14(22)18(17)24-15;1-2/h2-3,12H,4-11H2,1H3,(H,23,24)(H,25,27);1-2H3
InChIKeySTMDZBJHLXDEBC-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.54
Rot. Bonds5

About 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane

2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane (PubChem CID 169216637) has the molecular formula C22H30ClFN4O2 and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane.

Molecular Properties

Compound Name2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane
PubChem CID169216637
Molecular FormulaC22H30ClFN4O2
Molecular Weight436.96 g/mol
Exact Mass436.20
IUPAC Name2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane
SMILESCC.CC1(NC(=O)CN2CC3(CC(Cc4nc5c(F)ccc(Cl)c5[nH]4)C3)C2)COC1
InChIInChI=1S/C20H24ClFN4O2.C2H6/c1-19(10-28-11-19)25-16(27)7-26-8-20(9-26)5-12(6-20)4-15-23-17-13(21)2-3-14(22)18(17)24-15;1-2/h2-3,12H,4-11H2,1H3,(H,23,24)(H,25,27);1-2H3
InChIKeySTMDZBJHLXDEBC-UHFFFAOYSA-N
XLogP3.54
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(3-methyloxetan-3-yl)acetamide
CID 169215700
2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
CID 169215860
(7-chloro-4-fluoro-1H-benzimidazol-2-yl)-(2,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methanone
CID 177021820
1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
CID 169215645
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(5-chloro-2-fluorophenyl)acetamide
CID 120774607
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215780
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide
CID 118554447
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257
N-(2,5-dichlorophenyl)-2-(3,3-difluoropyrrolidin-1-yl)acetamide
CID 171701418
N-(2-chlorophenyl)-2-(3,3-difluoroazetidin-1-yl)acetamide
CID 171701399
N-(3-chloro-5-fluorophenyl)-2-[2-(cyclopentylamino)-2-oxoethyl]-2-azaspiro[3.3]heptane-6-carboxamide;ethane
CID 169216766

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane?
The IUPAC name of 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane (CID 169216637) is 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane.
What is the SMILES notation for 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane?
The canonical SMILES for 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane is CC.CC1(NC(=O)CN2CC3(CC(Cc4nc5c(F)ccc(Cl)c5[nH]4)C3)C2)COC1.
What is the InChIKey of 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane?
The InChIKey is STMDZBJHLXDEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2.C2H6/c1-19(10-28-11-19)25-16(27)7-26-8-20(9-26)5-12(6-20)4-15-23-17-13(21)2-3-14(22)18(17)24-15;1-2/h2-3,12H,4-11H2,1H3,(H,23,24)(H,25,27);1-2H3.
What are the key properties of 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane?
2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane has a molecular weight of 436.96 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane is sourced from PubChem (CID 169216637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).