5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile

C16H12N4O — CID 5236434

IUPAC5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile
SMILESCOc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2
InChIInChI=1S/C16H12N4O/c1-21-13-4-5-14-10(6-13)2-3-11-9-20-16(19-15(11)14)12(7-17)8-18-20/h4-6,8-9H,2-3H2,1H3
InChIKeyIXEQQNFCNYLXPU-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.38
Rot. Bonds1

About 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile

5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile (PubChem CID 5236434) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile.

Molecular Properties

Compound Name5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile
PubChem CID5236434
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile
SMILESCOc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2
InChIInChI=1S/C16H12N4O/c1-21-13-4-5-14-10(6-13)2-3-11-9-20-16(19-15(11)14)12(7-17)8-18-20/h4-6,8-9H,2-3H2,1H3
InChIKeyIXEQQNFCNYLXPU-UHFFFAOYSA-N
XLogP2.38
TPSA63.21 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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile?
The IUPAC name of 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile (CID 5236434) is 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile.
What is the SMILES notation for 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile?
The canonical SMILES for 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile is COc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2.
What is the InChIKey of 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile?
The InChIKey is IXEQQNFCNYLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-21-13-4-5-14-10(6-13)2-3-11-9-20-16(19-15(11)14)12(7-17)8-18-20/h4-6,8-9H,2-3H2,1H3.
What are the key properties of 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile?
5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-15-carbonitrile is sourced from PubChem (CID 5236434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).