7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C22H27N3O3 — CID 67854428

IUPAC7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.O=C1Nc2ccccc21
InChIInChI=1S/C15H22N2O2.C7H5NO/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;9-7-5-3-1-2-4-6(5)8-7/h3-7,14-15,19H,8-11H2,1-2H3;1-4H,(H,8,9)
InChIKeyZTHLEDLGBIGCOI-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.52
Rot. Bonds4

About 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 67854428) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID67854428
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.O=C1Nc2ccccc21
InChIInChI=1S/C15H22N2O2.C7H5NO/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;9-7-5-3-1-2-4-6(5)8-7/h3-7,14-15,19H,8-11H2,1-2H3;1-4H,(H,8,9)
InChIKeyZTHLEDLGBIGCOI-UHFFFAOYSA-N
XLogP2.52
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 67854428) is 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.O=C1Nc2ccccc21.
What is the InChIKey of 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is ZTHLEDLGBIGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C7H5NO/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;9-7-5-3-1-2-4-6(5)8-7/h3-7,14-15,19H,8-11H2,1-2H3;1-4H,(H,8,9).
What are the key properties of 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 381.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.2.0]octa-1,3,5-trien-8-one;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 67854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).