4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

C19H11N3O4 — CID 44551175

IUPAC4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc3c4ccoc4c4ccccc4c3[nH]2)o1
InChIInChI=1S/C19H11N3O4/c23-22(24)16-8-6-11(26-16)5-7-15-20-17-12-3-1-2-4-13(12)19-14(9-10-25-19)18(17)21-15/h1-10H,(H,20,21)/b7-5+
InChIKeyILVFWBFHSXUZIQ-FNORWQNLSA-N
MW345.31 g/mol
LogP5.13
Rot. Bonds3

About 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (PubChem CID 44551175) has the molecular formula C19H11N3O4 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.

Molecular Properties

Compound Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
PubChem CID44551175
Molecular FormulaC19H11N3O4
Molecular Weight345.31 g/mol
Exact Mass345.07
IUPAC Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc3c4ccoc4c4ccccc4c3[nH]2)o1
InChIInChI=1S/C19H11N3O4/c23-22(24)16-8-6-11(26-16)5-7-15-20-17-12-3-1-2-4-13(12)19-14(9-10-25-19)18(17)21-15/h1-10H,(H,20,21)/b7-5+
InChIKeyILVFWBFHSXUZIQ-FNORWQNLSA-N
XLogP5.13
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The IUPAC name of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (CID 44551175) is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.
What is the SMILES notation for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The canonical SMILES for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccoc4c4ccccc4c3[nH]2)o1.
What is the InChIKey of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The InChIKey is ILVFWBFHSXUZIQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H11N3O4/c23-22(24)16-8-6-11(26-16)5-7-15-20-17-12-3-1-2-4-13(12)19-14(9-10-25-19)18(17)21-15/h1-10H,(H,20,21)/b7-5+.
What are the key properties of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene has a molecular weight of 345.31 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is sourced from PubChem (CID 44551175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).