[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

C20H25N5O — CID 162636453

IUPAC[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C([C@H]1C[C@H]2CC[C@@H]1N2)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C20H25N5O/c26-20(16-13-15-6-7-17(16)21-15)24-9-8-19-22-18(23-25(19)11-10-24)12-14-4-2-1-3-5-14/h1-5,15-17,21H,6-13H2/t15-,16+,17+/m1/s1
InChIKeyLZBNSHAELBCGJS-IKGGRYGDSA-N
MW351.45 g/mol
LogP1.39
Rot. Bonds3

About [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (PubChem CID 162636453) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
PubChem CID162636453
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C([C@H]1C[C@H]2CC[C@@H]1N2)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C20H25N5O/c26-20(16-13-15-6-7-17(16)21-15)24-9-8-19-22-18(23-25(19)11-10-24)12-14-4-2-1-3-5-14/h1-5,15-17,21H,6-13H2/t15-,16+,17+/m1/s1
InChIKeyLZBNSHAELBCGJS-IKGGRYGDSA-N
XLogP1.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone with MolForge

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Related Compounds

(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone
CID 162634486
(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 162635068
7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459904
2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 163306292
2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
CID 10468071
(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 167960421
2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117156073
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
2-benzyl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82566913
4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 162633215
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (CID 162636453) is [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is O=C([C@H]1C[C@H]2CC[C@@H]1N2)N1CCc2nc(Cc3ccccc3)nn2CC1.
What is the InChIKey of [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The InChIKey is LZBNSHAELBCGJS-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H25N5O/c26-20(16-13-15-6-7-17(16)21-15)24-9-8-19-22-18(23-25(19)11-10-24)12-14-4-2-1-3-5-14/h1-5,15-17,21H,6-13H2/t15-,16+,17+/m1/s1.
What are the key properties of [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 162636453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).