(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile

C25H21N5O — CID 22627085

IUPAC(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile
SMILESN#CC1=C/O/C=C\C=C/C=C\N=c2/cccc/c2=C/N=C/Cc2cncn2/C=C/C=C\1
InChIInChI=1S/C25H21N5O/c26-17-22-9-5-7-15-30-21-28-19-24(30)12-14-27-18-23-10-3-4-11-25(23)29-13-6-1-2-8-16-31-20-22/h1-11,13-16,18-21H,12H2/b2-1-,9-5-,13-6-,15-7-,16-8-,22-20+,23-18-,27-14+,29-25+
InChIKeyOWCSZURBSAKPGV-CBGNOWMGSA-N
MW407.48 g/mol
LogP3.60
Rot. Bonds

About (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile

(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile (PubChem CID 22627085) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile.

Molecular Properties

Compound Name(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile
PubChem CID22627085
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile
SMILESN#CC1=C/O/C=C\C=C/C=C\N=c2/cccc/c2=C/N=C/Cc2cncn2/C=C/C=C\1
InChIInChI=1S/C25H21N5O/c26-17-22-9-5-7-15-30-21-28-19-24(30)12-14-27-18-23-10-3-4-11-25(23)29-13-6-1-2-8-16-31-20-22/h1-11,13-16,18-21H,12H2/b2-1-,9-5-,13-6-,15-7-,16-8-,22-20+,23-18-,27-14+,29-25+
InChIKeyOWCSZURBSAKPGV-CBGNOWMGSA-N
XLogP3.60
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile?
The IUPAC name of (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile (CID 22627085) is (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile.
What is the SMILES notation for (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile?
The canonical SMILES for (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile is N#CC1=C/O/C=C\C=C/C=C\N=c2/cccc/c2=C/N=C/Cc2cncn2/C=C/C=C\1.
What is the InChIKey of (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile?
The InChIKey is OWCSZURBSAKPGV-CBGNOWMGSA-N. The full InChI is InChI=1S/C25H21N5O/c26-17-22-9-5-7-15-30-21-28-19-24(30)12-14-27-18-23-10-3-4-11-25(23)29-13-6-1-2-8-16-31-20-22/h1-11,13-16,18-21H,12H2/b2-1-,9-5-,13-6-,15-7-,16-8-,22-20+,23-18-,27-14+,29-25+.
What are the key properties of (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile?
(1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile has a molecular weight of 407.48 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,11Z,13Z,15E,18Z,20Z,22Z)-17-oxa-3,8,10,24-tetrazatricyclo[23.4.0.06,10]nonacosa-1,3,6,8,11,13,15,18,20,22,24,26,28-tridecaene-15-carbonitrile is sourced from PubChem (CID 22627085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).