16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

C21H19N3O — CID 139214982

IUPAC16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCc1ccc(C2C3=C(CCC3=O)Nc3ccc4cn[nH]c4c32)cc1C
InChIInChI=1S/C21H19N3O/c1-11-3-4-13(9-12(11)2)18-19-15(7-8-17(19)25)23-16-6-5-14-10-22-24-21(14)20(16)18/h3-6,9-10,18,23H,7-8H2,1-2H3,(H,22,24)
InChIKeyIUGJREMNGWFPHX-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.35
Rot. Bonds1

About 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one

16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (PubChem CID 139214982) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
PubChem CID139214982
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
SMILESCc1ccc(C2C3=C(CCC3=O)Nc3ccc4cn[nH]c4c32)cc1C
InChIInChI=1S/C21H19N3O/c1-11-3-4-13(9-12(11)2)18-19-15(7-8-17(19)25)23-16-6-5-14-10-22-24-21(14)20(16)18/h3-6,9-10,18,23H,7-8H2,1-2H3,(H,22,24)
InChIKeyIUGJREMNGWFPHX-UHFFFAOYSA-N
XLogP4.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one (CID 139214982) is 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is Cc1ccc(C2C3=C(CCC3=O)Nc3ccc4cn[nH]c4c32)cc1C.
What is the InChIKey of 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
The InChIKey is IUGJREMNGWFPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-11-3-4-13(9-12(11)2)18-19-15(7-8-17(19)25)23-16-6-5-14-10-22-24-21(14)20(16)18/h3-6,9-10,18,23H,7-8H2,1-2H3,(H,22,24).
What are the key properties of 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one?
16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one has a molecular weight of 329.40 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,4-dimethylphenyl)-3,4,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one is sourced from PubChem (CID 139214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).