1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone

C21H30N2O2 — CID 71859827

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone
SMILESCC1C(c2ccccc2)CCN1CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C21H30N2O2/c1-16-18(17-7-3-2-4-8-17)11-12-22(16)15-21(24)23-13-14-25-20-10-6-5-9-19(20)23/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3
InChIKeySBNOUJDJZHLNNN-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.03
Rot. Bonds3

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone (PubChem CID 71859827) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone
PubChem CID71859827
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone
SMILESCC1C(c2ccccc2)CCN1CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C21H30N2O2/c1-16-18(17-7-3-2-4-8-17)11-12-22(16)15-21(24)23-13-14-25-20-10-6-5-9-19(20)23/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3
InChIKeySBNOUJDJZHLNNN-UHFFFAOYSA-N
XLogP3.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone (CID 71859827) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone is CC1C(c2ccccc2)CCN1CC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is SBNOUJDJZHLNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16-18(17-7-3-2-4-8-17)11-12-22(16)15-21(24)23-13-14-25-20-10-6-5-9-19(20)23/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-methyl-3-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 71859827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).