7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

C23H16N2O2 — CID 11046392

IUPAC7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESO=C1c2ccccc2C2=NN=C(COc3ccccc3)Cc3cccc1c32
InChIInChI=1S/C23H16N2O2/c26-23-19-11-5-4-10-18(19)22-21-15(7-6-12-20(21)23)13-16(24-25-22)14-27-17-8-2-1-3-9-17/h1-12H,13-14H2
InChIKeyYKPIHGAISQTBHU-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.06
Rot. Bonds3

About 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (PubChem CID 11046392) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.

Molecular Properties

Compound Name7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
PubChem CID11046392
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESO=C1c2ccccc2C2=NN=C(COc3ccccc3)Cc3cccc1c32
InChIInChI=1S/C23H16N2O2/c26-23-19-11-5-4-10-18(19)22-21-15(7-6-12-20(21)23)13-16(24-25-22)14-27-17-8-2-1-3-9-17/h1-12H,13-14H2
InChIKeyYKPIHGAISQTBHU-UHFFFAOYSA-N
XLogP4.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one with MolForge

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Related Compounds

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CID 123391522
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Frequently Asked Questions

What is the IUPAC name of 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The IUPAC name of 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (CID 11046392) is 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.
What is the SMILES notation for 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The canonical SMILES for 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is O=C1c2ccccc2C2=NN=C(COc3ccccc3)Cc3cccc1c32.
What is the InChIKey of 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The InChIKey is YKPIHGAISQTBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c26-23-19-11-5-4-10-18(19)22-21-15(7-6-12-20(21)23)13-16(24-25-22)14-27-17-8-2-1-3-9-17/h1-12H,13-14H2.
What are the key properties of 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one has a molecular weight of 352.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(phenoxymethyl)-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is sourced from PubChem (CID 11046392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).