2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one

C16H9N5O — CID 3654821

IUPAC2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one
SMILESO=c1c2cnc3nc4ccccc4n3c2nc2ccccn12
InChIInChI=1S/C16H9N5O/c22-15-10-9-17-16-18-11-5-1-2-6-12(11)21(16)14(10)19-13-7-3-4-8-20(13)15/h1-9H
InChIKeyFJYRSIIICPBGOO-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.04
Rot. Bonds

About 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one

2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one (PubChem CID 3654821) has the molecular formula C16H9N5O and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one.

Molecular Properties

Compound Name2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one
PubChem CID3654821
Molecular FormulaC16H9N5O
Molecular Weight287.28 g/mol
Exact Mass287.08
IUPAC Name2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one
SMILESO=c1c2cnc3nc4ccccc4n3c2nc2ccccn12
InChIInChI=1S/C16H9N5O/c22-15-10-9-17-16-18-11-5-1-2-6-12(11)21(16)14(10)19-13-7-3-4-8-20(13)15/h1-9H
InChIKeyFJYRSIIICPBGOO-UHFFFAOYSA-N
XLogP2.04
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one?
The IUPAC name of 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one (CID 3654821) is 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one.
What is the SMILES notation for 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one?
The canonical SMILES for 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one is O=c1c2cnc3nc4ccccc4n3c2nc2ccccn12.
What is the InChIKey of 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one?
The InChIKey is FJYRSIIICPBGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O/c22-15-10-9-17-16-18-11-5-1-2-6-12(11)21(16)14(10)19-13-7-3-4-8-20(13)15/h1-9H.
What are the key properties of 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one?
2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one has a molecular weight of 287.28 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one is sourced from PubChem (CID 3654821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).