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

C18H22N2O3 — CID 94487425

IUPAC1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
SMILESCOc1ccc2c(ccn2CC(=O)N2CCO[C@H]3CCC[C@@H]32)c1
InChIInChI=1S/C18H22N2O3/c1-22-14-5-6-15-13(11-14)7-8-19(15)12-18(21)20-9-10-23-17-4-2-3-16(17)20/h5-8,11,16-17H,2-4,9-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyWVLVZFAYUZQNCS-IRXDYDNUSA-N
MW314.38 g/mol
LogP2.43
Rot. Bonds3

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

1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone (PubChem CID 94487425) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
PubChem CID94487425
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
SMILESCOc1ccc2c(ccn2CC(=O)N2CCO[C@H]3CCC[C@@H]32)c1
InChIInChI=1S/C18H22N2O3/c1-22-14-5-6-15-13(11-14)7-8-19(15)12-18(21)20-9-10-23-17-4-2-3-16(17)20/h5-8,11,16-17H,2-4,9-10,12H2,1H3/t16-,17-/m0/s1
InChIKeyWVLVZFAYUZQNCS-IRXDYDNUSA-N
XLogP2.43
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 110891728
1-[2-(5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 42648794
2-(5-methoxyindol-1-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 55889042
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487184
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
2-(5-methoxyindol-1-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95323554
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 55947389
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 94487519
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 71753916
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone (CID 94487425) is 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone is COc1ccc2c(ccn2CC(=O)N2CCO[C@H]3CCC[C@@H]32)c1.
What is the InChIKey of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone?
The InChIKey is WVLVZFAYUZQNCS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-14-5-6-15-13(11-14)7-8-19(15)12-18(21)20-9-10-23-17-4-2-3-16(17)20/h5-8,11,16-17H,2-4,9-10,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone?
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone has a molecular weight of 314.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone is sourced from PubChem (CID 94487425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).