1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione

C15H21N3O3 — CID 71362083

IUPAC1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione
SMILESO=C1C=CCCNC(=O)C=CCCNC(=O)C=CCCN1
InChIInChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-3,7-9H,4-6,10-12H2,(H,16,20)(H,17,19)(H,18,21)
InChIKeyYTTBNXFUXNDHKV-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.19
Rot. Bonds

About 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione

1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione (PubChem CID 71362083) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione.

Molecular Properties

Compound Name1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione
PubChem CID71362083
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione
SMILESO=C1C=CCCNC(=O)C=CCCNC(=O)C=CCCN1
InChIInChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-3,7-9H,4-6,10-12H2,(H,16,20)(H,17,19)(H,18,21)
InChIKeyYTTBNXFUXNDHKV-UHFFFAOYSA-N
XLogP0.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione?
The IUPAC name of 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione (CID 71362083) is 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione.
What is the SMILES notation for 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione?
The canonical SMILES for 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione is O=C1C=CCCNC(=O)C=CCCNC(=O)C=CCCN1.
What is the InChIKey of 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione?
The InChIKey is YTTBNXFUXNDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-3,7-9H,4-6,10-12H2,(H,16,20)(H,17,19)(H,18,21).
What are the key properties of 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione?
1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione has a molecular weight of 291.35 g/mol, XLogP of 0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-triazacyclooctadeca-3,9,15-triene-2,8,14-trione is sourced from PubChem (CID 71362083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).