1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone

C23H22ClN5O2 — CID 137485018

IUPAC1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3cccnn3)C4)noc2C1
InChIInChI=1S/C23H22ClN5O2/c1-14(30)28-10-15-7-17(24)4-5-18(15)21-19(11-28)31-27-22(21)16-8-23(9-16)12-29(13-23)20-3-2-6-25-26-20/h2-7,16H,8-13H2,1H3
InChIKeyWSSUGBKZBVYBSW-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.03
Rot. Bonds2

About 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone

1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone (PubChem CID 137485018) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone
PubChem CID137485018
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3cccnn3)C4)noc2C1
InChIInChI=1S/C23H22ClN5O2/c1-14(30)28-10-15-7-17(24)4-5-18(15)21-19(11-28)31-27-22(21)16-8-23(9-16)12-29(13-23)20-3-2-6-25-26-20/h2-7,16H,8-13H2,1H3
InChIKeyWSSUGBKZBVYBSW-UHFFFAOYSA-N
XLogP4.03
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone with MolForge

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Related Compounds

methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137484995
1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485082
1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
CID 137485130
tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 150330537
1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485103
8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389246
[(2R)-1-fluoropropan-2-yl] 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485119
[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 137485267
1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
CID 137485052
1,3-difluoropropan-2-yl 8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485254
1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137484972
methyl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485132

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone?
The IUPAC name of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone (CID 137485018) is 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone.
What is the SMILES notation for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone?
The canonical SMILES for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone is CC(=O)N1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3cccnn3)C4)noc2C1.
What is the InChIKey of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone?
The InChIKey is WSSUGBKZBVYBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14(30)28-10-15-7-17(24)4-5-18(15)21-19(11-28)31-27-22(21)16-8-23(9-16)12-29(13-23)20-3-2-6-25-26-20/h2-7,16H,8-13H2,1H3.
What are the key properties of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone?
1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone has a molecular weight of 435.92 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]ethanone is sourced from PubChem (CID 137485018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).