10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

C17H17N3O2 — CID 22500646

IUPAC10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)C2CCCN12
InChIInChI=1S/C17H17N3O2/c21-16-14-6-3-7-19(14)17(22)15-8-11-10-4-1-2-5-12(10)18-13(11)9-20(15)16/h1-2,4-5,14-15,18H,3,6-9H2
InChIKeyVEGFHFBTDMZMIF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.43
Rot. Bonds

About 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (PubChem CID 22500646) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.

Molecular Properties

Compound Name10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
PubChem CID22500646
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)C2CCCN12
InChIInChI=1S/C17H17N3O2/c21-16-14-6-3-7-19(14)17(22)15-8-11-10-4-1-2-5-12(10)18-13(11)9-20(15)16/h1-2,4-5,14-15,18H,3,6-9H2
InChIKeyVEGFHFBTDMZMIF-UHFFFAOYSA-N
XLogP1.43
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The IUPAC name of 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (CID 22500646) is 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.
What is the SMILES notation for 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The canonical SMILES for 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)C2CCCN12.
What is the InChIKey of 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The InChIKey is VEGFHFBTDMZMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-16-14-6-3-7-19(14)17(22)15-8-11-10-4-1-2-5-12(10)18-13(11)9-20(15)16/h1-2,4-5,14-15,18H,3,6-9H2.
What are the key properties of 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione has a molecular weight of 295.34 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is sourced from PubChem (CID 22500646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).