3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

C19H20N2O — CID 90254227

IUPAC3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)ccn21
InChIInChI=1S/C19H20N2O/c1-18(2)11-19(3,4)16-15(18)12-7-5-6-8-13(12)17-20-14(22)9-10-21(16)17/h5-10H,11H2,1-4H3
InChIKeyWBTHMPSPOIFKMH-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.81
Rot. Bonds

About 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one

3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (PubChem CID 90254227) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
PubChem CID90254227
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)ccn21
InChIInChI=1S/C19H20N2O/c1-18(2)11-19(3,4)16-15(18)12-7-5-6-8-13(12)17-20-14(22)9-10-21(16)17/h5-10H,11H2,1-4H3
InChIKeyWBTHMPSPOIFKMH-UHFFFAOYSA-N
XLogP3.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The IUPAC name of 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (CID 90254227) is 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.
What is the SMILES notation for 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The canonical SMILES for 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is CC1(C)CC(C)(C)c2c1c1ccccc1c1nc(=O)ccn21.
What is the InChIKey of 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The InChIKey is WBTHMPSPOIFKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-18(2)11-19(3,4)16-15(18)12-7-5-6-8-13(12)17-20-14(22)9-10-21(16)17/h5-10H,11H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one has a molecular weight of 292.38 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is sourced from PubChem (CID 90254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).