3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C16H12N4O — CID 11832660

IUPAC3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCN(C)c1ccnc2c1-c1nccc3ccnc(c13)C2=O
InChIInChI=1S/C16H12N4O/c1-20(2)10-5-8-19-15-12(10)13-11-9(3-6-17-13)4-7-18-14(11)16(15)21/h3-8H,1-2H3
InChIKeyBLYPRRAUYLWDOD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.30
Rot. Bonds1

About 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 11832660) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID11832660
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCN(C)c1ccnc2c1-c1nccc3ccnc(c13)C2=O
InChIInChI=1S/C16H12N4O/c1-20(2)10-5-8-19-15-12(10)13-11-9(3-6-17-13)4-7-18-14(11)16(15)21/h3-8H,1-2H3
InChIKeyBLYPRRAUYLWDOD-UHFFFAOYSA-N
XLogP2.30
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 11832660) is 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is CN(C)c1ccnc2c1-c1nccc3ccnc(c13)C2=O.
What is the InChIKey of 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is BLYPRRAUYLWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-20(2)10-5-8-19-15-12(10)13-11-9(3-6-17-13)4-7-18-14(11)16(15)21/h3-8H,1-2H3.
What are the key properties of 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 276.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 11832660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).