6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C22H17NO2 — CID 2900583

IUPAC6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCC(c1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C22H17NO2/c1-13(14-5-3-2-4-6-14)23-21(24)17-11-9-15-7-8-16-10-12-18(22(23)25)20(17)19(15)16/h2-6,9-13H,7-8H2,1H3
InChIKeyXFICHPYFLQLHLL-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.30
Rot. Bonds2

About 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 2900583) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID2900583
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCC(c1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C22H17NO2/c1-13(14-5-3-2-4-6-14)23-21(24)17-11-9-15-7-8-16-10-12-18(22(23)25)20(17)19(15)16/h2-6,9-13H,7-8H2,1H3
InChIKeyXFICHPYFLQLHLL-UHFFFAOYSA-N
XLogP4.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 2900583) is 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is CC(c1ccccc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is XFICHPYFLQLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-13(14-5-3-2-4-6-14)23-21(24)17-11-9-15-7-8-16-10-12-18(22(23)25)20(17)19(15)16/h2-6,9-13H,7-8H2,1H3.
What are the key properties of 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 327.38 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 2900583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).