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 57195461

IUPAC17-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=COC=CC=CC=C/N=c2\ccccc2=C/N=C/Cc2cncn2C=CC=C1
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-BJEKFHJSSA-N
MW407.48 g/mol
LogP3.60
Rot. Bonds

About 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

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 57195461) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 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 Name17-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 CID57195461
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name17-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=COC=CC=CC=C/N=c2\ccccc2=C/N=C/Cc2cncn2C=CC=C1
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-BJEKFHJSSA-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 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 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 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 57195461) is 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 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 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=COC=CC=CC=C/N=c2\ccccc2=C/N=C/Cc2cncn2C=CC=C1.
What is the InChIKey of 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-BJEKFHJSSA-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 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?
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 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 57195461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).