7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

C18H13N3O2 — CID 102351043

IUPAC7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12
InChIInChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2
InChIKeyOLMHRSLUDJARDO-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.81
Rot. Bonds

About 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (PubChem CID 102351043) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.

Molecular Properties

Compound Name7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
PubChem CID102351043
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12
InChIInChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2
InChIKeyOLMHRSLUDJARDO-UHFFFAOYSA-N
XLogP2.81
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The IUPAC name of 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (CID 102351043) is 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.
What is the SMILES notation for 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The canonical SMILES for 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12.
What is the InChIKey of 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The InChIKey is OLMHRSLUDJARDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2.
What are the key properties of 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one has a molecular weight of 303.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is sourced from PubChem (CID 102351043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).