(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride

C15H15ClN4O — CID 142091487

IUPAC(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride
SMILESCl.N#CC1=C/C=C\C=C/C=C\C=C/ON/N=N\C=C/C=C\1
InChIInChI=1S/C15H14N4O.ClH/c16-14-15-10-6-4-2-1-3-5-9-13-20-19-18-17-12-8-7-11-15;/h1-13H,(H,17,19);1H/b2-1-,5-3-,6-4-,11-7-,12-8-,13-9-,15-10+;
InChIKeyOBPRIAIGELDJIT-DLHVRJHJSA-N
MW302.77 g/mol
LogP4.01
Rot. Bonds

About (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride

(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride (PubChem CID 142091487) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride
PubChem CID142091487
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride
SMILESCl.N#CC1=C/C=C\C=C/C=C\C=C/ON/N=N\C=C/C=C\1
InChIInChI=1S/C15H14N4O.ClH/c16-14-15-10-6-4-2-1-3-5-9-13-20-19-18-17-12-8-7-11-15;/h1-13H,(H,17,19);1H/b2-1-,5-3-,6-4-,11-7-,12-8-,13-9-,15-10+;
InChIKeyOBPRIAIGELDJIT-DLHVRJHJSA-N
XLogP4.01
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride with MolForge

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Related Compounds

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CID 173269251
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CID 101482689
2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile
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CID 71435249
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CID 18694980
(4Z,6Z,8Z,10Z,12Z,14Z)-1-oxa-2,3-diazacyclopentadeca-2,4,6,8,10,12,14-heptaene
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CID 67285540
1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile
CID 71348404
(5Z,7Z,9Z,11Z,13Z)-2-oxa-3,4-diazabicyclo[13.4.0]nonadeca-1(19),3,5,7,9,11,13,15,17-nonaene
CID 87672269
2,3-diazabicyclo[5.5.0]dodeca-1(12),2,4,6,8,10-hexaene
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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride?
The IUPAC name of (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride (CID 142091487) is (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride.
What is the SMILES notation for (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride?
The canonical SMILES for (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride is Cl.N#CC1=C/C=C\C=C/C=C\C=C/ON/N=N\C=C/C=C\1.
What is the InChIKey of (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride?
The InChIKey is OBPRIAIGELDJIT-DLHVRJHJSA-N. The full InChI is InChI=1S/C15H14N4O.ClH/c16-14-15-10-6-4-2-1-3-5-9-13-20-19-18-17-12-8-7-11-15;/h1-13H,(H,17,19);1H/b2-1-,5-3-,6-4-,11-7-,12-8-,13-9-,15-10+;.
What are the key properties of (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride?
(5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride has a molecular weight of 302.77 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z,9E,11Z,13Z,15Z,17Z)-1-oxa-2,3,4-triazacyclooctadeca-3,5,7,9,11,13,15,17-octaene-9-carbonitrile;hydrochloride is sourced from PubChem (CID 142091487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).