17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene

C25H22N2O3 — CID 102414874

IUPAC17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)CN1c3ccccc3C3(c4ccccc4)CCCCC13O2
InChIInChI=1S/C25H22N2O3/c28-27(29)20-12-13-23-18(16-20)17-26-22-11-5-4-10-21(22)24(19-8-2-1-3-9-19)14-6-7-15-25(24,26)30-23/h1-5,8-13,16H,6-7,14-15,17H2
InChIKeyITESDKPRJJRCKB-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.56
Rot. Bonds2

About 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene

17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene (PubChem CID 102414874) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene.

Molecular Properties

Compound Name17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
PubChem CID102414874
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)CN1c3ccccc3C3(c4ccccc4)CCCCC13O2
InChIInChI=1S/C25H22N2O3/c28-27(29)20-12-13-23-18(16-20)17-26-22-11-5-4-10-21(22)24(19-8-2-1-3-9-19)14-6-7-15-25(24,26)30-23/h1-5,8-13,16H,6-7,14-15,17H2
InChIKeyITESDKPRJJRCKB-UHFFFAOYSA-N
XLogP5.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene 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 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene?
The IUPAC name of 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene (CID 102414874) is 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene.
What is the SMILES notation for 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene?
The canonical SMILES for 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene is O=[N+]([O-])c1ccc2c(c1)CN1c3ccccc3C3(c4ccccc4)CCCCC13O2.
What is the InChIKey of 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene?
The InChIKey is ITESDKPRJJRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-27(29)20-12-13-23-18(16-20)17-26-22-11-5-4-10-21(22)24(19-8-2-1-3-9-19)14-6-7-15-25(24,26)30-23/h1-5,8-13,16H,6-7,14-15,17H2.
What are the key properties of 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene?
17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene has a molecular weight of 398.46 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene is sourced from PubChem (CID 102414874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).