3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile

C17H14N4O — CID 18975421

IUPAC3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile
SMILESCC1(CCC#N)c2ccccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C17H14N4O/c1-17(7-4-8-18)12-6-3-2-5-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h2-3,5-6,9-10H,4,7H2,1H3,(H,20,22)
InChIKeyIRIDCDXKSYSMTE-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.61
Rot. Bonds2

About 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile

3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile (PubChem CID 18975421) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile.

Molecular Properties

Compound Name3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile
PubChem CID18975421
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile
SMILESCC1(CCC#N)c2ccccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C17H14N4O/c1-17(7-4-8-18)12-6-3-2-5-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h2-3,5-6,9-10H,4,7H2,1H3,(H,20,22)
InChIKeyIRIDCDXKSYSMTE-UHFFFAOYSA-N
XLogP2.61
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile?
The IUPAC name of 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile (CID 18975421) is 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile.
What is the SMILES notation for 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile?
The canonical SMILES for 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile is CC1(CCC#N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.
What is the InChIKey of 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile?
The InChIKey is IRIDCDXKSYSMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-17(7-4-8-18)12-6-3-2-5-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h2-3,5-6,9-10H,4,7H2,1H3,(H,20,22).
What are the key properties of 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile?
3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile has a molecular weight of 290.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile is sourced from PubChem (CID 18975421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).