[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone

C16H19ClN4O2 — CID 97420184

IUPAC[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)C[C@@H]2C1
InChIInChI=1S/C16H19ClN4O2/c1-19-4-5-23-14-10-21(7-11(14)6-19)16(22)13-9-20-8-12(17)2-3-15(20)18-13/h2-3,8-9,11,14H,4-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyNKVGIJRVZDJDNG-SMDDNHRTSA-N
MW334.81 g/mol
LogP1.39
Rot. Bonds1

About [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone (PubChem CID 97420184) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
PubChem CID97420184
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)C[C@@H]2C1
InChIInChI=1S/C16H19ClN4O2/c1-19-4-5-23-14-10-21(7-11(14)6-19)16(22)13-9-20-8-12(17)2-3-15(20)18-13/h2-3,8-9,11,14H,4-7,10H2,1H3/t11-,14+/m0/s1
InChIKeyNKVGIJRVZDJDNG-SMDDNHRTSA-N
XLogP1.39
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone with MolForge

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Related Compounds

[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
CID 124831617
(6-chloroimidazo[1,2-a]pyridin-2-yl)-(2-phenylmorpholin-4-yl)methanone
CID 42649604
3-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyridazin-6-one
CID 131691221
4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138379369
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
ethyl 4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperazine-1-carboxylate
CID 42536529
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone
CID 131689292
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 131893064
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95300913
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56900534
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 95713723
(3aR,7aR)-5-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 155871938

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone?
The IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone (CID 97420184) is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone?
The canonical SMILES for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone is CN1CCO[C@@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)C[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone?
The InChIKey is NKVGIJRVZDJDNG-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-19-4-5-23-14-10-21(7-11(14)6-19)16(22)13-9-20-8-12(17)2-3-15(20)18-13/h2-3,8-9,11,14H,4-7,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone?
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone has a molecular weight of 334.81 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone is sourced from PubChem (CID 97420184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).