1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone

C18H22N2O2 — CID 129370161

IUPAC1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCO[C@@H]3CCC[C@@H]32)c2ccccc21
InChIInChI=1S/C18H22N2O2/c1-19-12-13(14-5-2-3-6-15(14)19)11-18(21)20-9-10-22-17-8-4-7-16(17)20/h2-3,5-6,12,16-17H,4,7-11H2,1H3/t16-,17+/m0/s1
InChIKeyKMURMDMFIQFUCG-DLBZAZTESA-N
MW298.39 g/mol
LogP2.50
Rot. Bonds2

About 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 129370161) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
PubChem CID129370161
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCO[C@@H]3CCC[C@@H]32)c2ccccc21
InChIInChI=1S/C18H22N2O2/c1-19-12-13(14-5-2-3-6-15(14)19)11-18(21)20-9-10-22-17-8-4-7-16(17)20/h2-3,5-6,12,16-17H,4,7-11H2,1H3/t16-,17+/m0/s1
InChIKeyKMURMDMFIQFUCG-DLBZAZTESA-N
XLogP2.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone with MolForge

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Related Compounds

2-(1-methylindol-3-yl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95294044
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 95581661
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
CID 94643325
1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
2-(1-methylindol-3-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 94811631
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 155496329
2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide
CID 154800019
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone
CID 56791671
2-(1-methylindol-3-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94813166
2-(1-methylindol-3-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94813165
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]quinoxalin-2-one
CID 56819209

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone (CID 129370161) is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone is Cn1cc(CC(=O)N2CCO[C@@H]3CCC[C@@H]32)c2ccccc21.
What is the InChIKey of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone?
The InChIKey is KMURMDMFIQFUCG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N2O2/c1-19-12-13(14-5-2-3-6-15(14)19)11-18(21)20-9-10-22-17-8-4-7-16(17)20/h2-3,5-6,12,16-17H,4,7-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone?
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 298.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 129370161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).