N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide

C21H16N4O3 — CID 20779960

IUPACN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1
InChIInChI=1S/C21H16N4O3/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26/h2-9,12H,1,10-11H2,(H,22,26)
InChIKeyLYOLIQLYBIZYLC-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.55
Rot. Bonds3

About N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide

N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide (PubChem CID 20779960) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide
PubChem CID20779960
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1
InChIInChI=1S/C21H16N4O3/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26/h2-9,12H,1,10-11H2,(H,22,26)
InChIKeyLYOLIQLYBIZYLC-UHFFFAOYSA-N
XLogP3.55
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide?
The IUPAC name of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide (CID 20779960) is N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide.
What is the SMILES notation for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide?
The canonical SMILES for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide is C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.
What is the InChIKey of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide?
The InChIKey is LYOLIQLYBIZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26/h2-9,12H,1,10-11H2,(H,22,26).
What are the key properties of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide?
N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide has a molecular weight of 372.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide is sourced from PubChem (CID 20779960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).