3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one

C19H21N3O — CID 90254123

IUPAC3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CC3(C)C
InChIInChI=1S/C19H21N3O/c1-11-9-22-15-13(18(2,3)10-19(15,4)5)14-12(7-6-8-20-14)16(22)21-17(11)23/h6-9H,10H2,1-5H3
InChIKeyDEWCZWHFWCYBCX-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.51
Rot. Bonds

About 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one

3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one (PubChem CID 90254123) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one.

Molecular Properties

Compound Name3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one
PubChem CID90254123
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CC3(C)C
InChIInChI=1S/C19H21N3O/c1-11-9-22-15-13(18(2,3)10-19(15,4)5)14-12(7-6-8-20-14)16(22)21-17(11)23/h6-9H,10H2,1-5H3
InChIKeyDEWCZWHFWCYBCX-UHFFFAOYSA-N
XLogP3.51
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one?
The IUPAC name of 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one (CID 90254123) is 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one.
What is the SMILES notation for 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one?
The canonical SMILES for 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one is Cc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CC3(C)C.
What is the InChIKey of 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one?
The InChIKey is DEWCZWHFWCYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-11-9-22-15-13(18(2,3)10-19(15,4)5)14-12(7-6-8-20-14)16(22)21-17(11)23/h6-9H,10H2,1-5H3.
What are the key properties of 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one?
3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one has a molecular weight of 307.40 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,16-pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one is sourced from PubChem (CID 90254123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).