16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol

C17H11NO4 — CID 135795181

IUPAC16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol
SMILESOc1cc2c(cc1O)-c1nc3cc4c(cc3cc1C2)OCO4
InChIInChI=1S/C17H11NO4/c19-13-3-8-1-10-2-9-4-15-16(22-7-21-15)6-12(9)18-17(10)11(8)5-14(13)20/h2-6,19-20H,1,7H2
InChIKeyQTMZTXFFWGHFOW-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.95
Rot. Bonds

About 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol

16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol (PubChem CID 135795181) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol.

Molecular Properties

Compound Name16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol
PubChem CID135795181
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol
SMILESOc1cc2c(cc1O)-c1nc3cc4c(cc3cc1C2)OCO4
InChIInChI=1S/C17H11NO4/c19-13-3-8-1-10-2-9-4-15-16(22-7-21-15)6-12(9)18-17(10)11(8)5-14(13)20/h2-6,19-20H,1,7H2
InChIKeyQTMZTXFFWGHFOW-UHFFFAOYSA-N
XLogP2.95
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol 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 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol?
The IUPAC name of 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol (CID 135795181) is 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol.
What is the SMILES notation for 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol?
The canonical SMILES for 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol is Oc1cc2c(cc1O)-c1nc3cc4c(cc3cc1C2)OCO4.
What is the InChIKey of 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol?
The InChIKey is QTMZTXFFWGHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-13-3-8-1-10-2-9-4-15-16(22-7-21-15)6-12(9)18-17(10)11(8)5-14(13)20/h2-6,19-20H,1,7H2.
What are the key properties of 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol?
16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol has a molecular weight of 293.28 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,19-octaene-6,7-diol is sourced from PubChem (CID 135795181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).