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

C20H24N2O3 — CID 94486974

IUPAC1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C20H24N2O3/c1-14(23)21-10-9-15-5-2-3-6-16(15)18(21)13-20(24)22-11-12-25-19-8-4-7-17(19)22/h2-3,5-6,9-10,17-19H,4,7-8,11-13H2,1H3/t17-,18-,19+/m0/s1
InChIKeyRBOGWAZKWOMNSO-GBESFXJTSA-N
MW340.42 g/mol
LogP2.73
Rot. Bonds2

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

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone (PubChem CID 94486974) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
PubChem CID94486974
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C20H24N2O3/c1-14(23)21-10-9-15-5-2-3-6-16(15)18(21)13-20(24)22-11-12-25-19-8-4-7-17(19)22/h2-3,5-6,9-10,17-19H,4,7-8,11-13H2,1H3/t17-,18-,19+/m0/s1
InChIKeyRBOGWAZKWOMNSO-GBESFXJTSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.73
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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone with MolForge

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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-[(1S)-2-acetyl-1H-isoquinolin-1-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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone (CID 94486974) is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-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-[(1S)-2-acetyl-1H-isoquinolin-1-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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone?
The InChIKey is RBOGWAZKWOMNSO-GBESFXJTSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(23)21-10-9-15-5-2-3-6-16(15)18(21)13-20(24)22-11-12-25-19-8-4-7-17(19)22/h2-3,5-6,9-10,17-19H,4,7-8,11-13H2,1H3/t17-,18-,19+/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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone?
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone has a molecular weight of 340.42 g/mol, XLogP of 2.73, 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-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 94486974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).