8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile

C18H15N5O — CID 57025326

IUPAC8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile
SMILESN#CC1=COC=CC/C=N\C#C/N=C\Cc2cncn2C=CC=C1
InChIInChI=1S/C18H15N5O/c19-13-17-5-1-3-11-23-16-22-14-18(23)6-8-21-10-9-20-7-2-4-12-24-15-17/h1,3-5,7-8,11-12,14-16H,2,6H2/b5-1?,11-3?,12-4?,17-15?,20-7-,21-8-
InChIKeyBLZGHHRMURTWLU-SFJHFANQSA-N
MW317.35 g/mol
LogP2.85
Rot. Bonds

About 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile

8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile (PubChem CID 57025326) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile.

Molecular Properties

Compound Name8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile
PubChem CID57025326
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile
SMILESN#CC1=COC=CC/C=N\C#C/N=C\Cc2cncn2C=CC=C1
InChIInChI=1S/C18H15N5O/c19-13-17-5-1-3-11-23-16-22-14-18(23)6-8-21-10-9-20-7-2-4-12-24-15-17/h1,3-5,7-8,11-12,14-16H,2,6H2/b5-1?,11-3?,12-4?,17-15?,20-7-,21-8-
InChIKeyBLZGHHRMURTWLU-SFJHFANQSA-N
XLogP2.85
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile?
The IUPAC name of 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile (CID 57025326) is 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile.
What is the SMILES notation for 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile?
The canonical SMILES for 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile is N#CC1=COC=CC/C=N\C#C/N=C\Cc2cncn2C=CC=C1.
What is the InChIKey of 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile?
The InChIKey is BLZGHHRMURTWLU-SFJHFANQSA-N. The full InChI is InChI=1S/C18H15N5O/c19-13-17-5-1-3-11-23-16-22-14-18(23)6-8-21-10-9-20-7-2-4-12-24-15-17/h1,3-5,7-8,11-12,14-16H,2,6H2/b5-1?,11-3?,12-4?,17-15?,20-7-,21-8-.
What are the key properties of 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile?
8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1,13,16,21-tetrazabicyclo[17.3.0]docosa-2,4,6,9,12,16,19,21-octaen-14-yne-6-carbonitrile is sourced from PubChem (CID 57025326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).