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

C20H22N2O — CID 90254228

IUPAC3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCc1cn2c3c(c4ccccc4c2nc1=O)C(C)(C)CC3(C)C
InChIInChI=1S/C20H22N2O/c1-12-10-22-16-15(19(2,3)11-20(16,4)5)13-8-6-7-9-14(13)17(22)21-18(12)23/h6-10H,11H2,1-5H3
InChIKeyXEYHGZQCLJQGFS-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.12
Rot. Bonds

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

3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (PubChem CID 90254228) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one.

Molecular Properties

Compound Name3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
PubChem CID90254228
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one
SMILESCc1cn2c3c(c4ccccc4c2nc1=O)C(C)(C)CC3(C)C
InChIInChI=1S/C20H22N2O/c1-12-10-22-16-15(19(2,3)11-20(16,4)5)13-8-6-7-9-14(13)17(22)21-18(12)23/h6-10H,11H2,1-5H3
InChIKeyXEYHGZQCLJQGFS-UHFFFAOYSA-N
XLogP4.12
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,16-pentamethyl-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 3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one (CID 90254228) is 3,3,5,5,16-pentamethyl-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 3,3,5,5,16-pentamethyl-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 3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one is Cc1cn2c3c(c4ccccc4c2nc1=O)C(C)(C)CC3(C)C.
What is the InChIKey of 3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
The InChIKey is XEYHGZQCLJQGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-12-10-22-16-15(19(2,3)11-20(16,4)5)13-8-6-7-9-14(13)17(22)21-18(12)23/h6-10H,11H2,1-5H3.
What are the key properties of 3,3,5,5,16-pentamethyl-1,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7,9,11,13,16-hexaen-15-one?
3,3,5,5,16-pentamethyl-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 306.41 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,16-pentamethyl-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 90254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).