12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol

C18H11N3O — CID 135379789

IUPAC12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol
SMILESOc1ccc2c3cccnc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C18H11N3O/c22-11-7-8-12-13-4-3-9-19-17(13)21-16-6-2-1-5-15(16)20-18(21)14(12)10-11/h1-10,22H
InChIKeyWDKPINHFEJXDOD-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.89
Rot. Bonds

About 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol

12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol (PubChem CID 135379789) has the molecular formula C18H11N3O and a molecular weight of 285.31 g/mol. Its IUPAC name is 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol.

Molecular Properties

Compound Name12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol
PubChem CID135379789
Molecular FormulaC18H11N3O
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol
SMILESOc1ccc2c3cccnc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C18H11N3O/c22-11-7-8-12-13-4-3-9-19-17(13)21-16-6-2-1-5-15(16)20-18(21)14(12)10-11/h1-10,22H
InChIKeyWDKPINHFEJXDOD-UHFFFAOYSA-N
XLogP3.89
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol?
The IUPAC name of 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol (CID 135379789) is 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol.
What is the SMILES notation for 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol?
The canonical SMILES for 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol is Oc1ccc2c3cccnc3n3c4ccccc4nc3c2c1.
What is the InChIKey of 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol?
The InChIKey is WDKPINHFEJXDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O/c22-11-7-8-12-13-4-3-9-19-17(13)21-16-6-2-1-5-15(16)20-18(21)14(12)10-11/h1-10,22H.
What are the key properties of 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol?
12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol has a molecular weight of 285.31 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-ol is sourced from PubChem (CID 135379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).