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

C34H28N6O4 — CID 91352264

IUPACN-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=[N+]([O-])c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C1CCCn2c(/C=C/c3ccccc3)nc3cccc1c32
InChIInChI=1S/C19H16N2O.C15H12N4O3/c22-17-10-5-13-21-18(12-11-14-6-2-1-3-7-14)20-16-9-4-8-15(17)19(16)21;1-18(21)12-6-5-11(22-12)14-17-10-4-2-3-9-13(10)19(14)8-7-16-15(9)20/h1-4,6-9,11-12H,5,10,13H2;2-6H,1,7-8H2,(H,16,20)/b12-11+;
InChIKeyTWIHASBUWGXBJC-CALJPSDSSA-N
MW584.64 g/mol
LogP6.07
Rot. Bonds4

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

N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91352264) has the molecular formula C34H28N6O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound NameN-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91352264
Molecular FormulaC34H28N6O4
Molecular Weight584.64 g/mol
Exact Mass584.22
IUPAC NameN-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=[N+]([O-])c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C1CCCn2c(/C=C/c3ccccc3)nc3cccc1c32
InChIInChI=1S/C19H16N2O.C15H12N4O3/c22-17-10-5-13-21-18(12-11-14-6-2-1-3-7-14)20-16-9-4-8-15(17)19(16)21;1-18(21)12-6-5-11(22-12)14-17-10-4-2-3-9-13(10)19(14)8-7-16-15(9)20/h1-4,6-9,11-12H,5,10,13H2;2-6H,1,7-8H2,(H,16,20)/b12-11+;
InChIKeyTWIHASBUWGXBJC-CALJPSDSSA-N
XLogP6.07
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-fluorophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide
CID 54583986
2-ethoxy-N-(furan-2-ylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 156702597
N-[(5-methyl-2-furyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
CID 22579577
1-(3,3-diphenylpropyl)-2-(5-nitro-2-furyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72948495
7-methyl-2-(5-nitro-2-furyl)-1-phenethyl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72948496
7-isopropyl-2-(5-nitro-2-furyl)-1-(3-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72948676
7-benzyl-2-(5-nitro-2-furyl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72949040
7-benzyl-1-[2-(cyclohexen-1-yl)ethyl]-2-(5-nitro-2-furyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72949041
7-benzyl-1-cyclohexyl-2-(5-nitro-2-furyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 86579166
2-[5-[2-(Trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946262
N-(4-fluorophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide
CID 174567441
6-Fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 176572203

Frequently Asked Questions

What is the IUPAC name of N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91352264) is N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=[N+]([O-])c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C1CCCn2c(/C=C/c3ccccc3)nc3cccc1c32.
What is the InChIKey of N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is TWIHASBUWGXBJC-CALJPSDSSA-N. The full InChI is InChI=1S/C19H16N2O.C15H12N4O3/c22-17-10-5-13-21-18(12-11-14-6-2-1-3-7-14)20-16-9-4-8-15(17)19(16)21;1-18(21)12-6-5-11(22-12)14-17-10-4-2-3-9-13(10)19(14)8-7-16-15(9)20/h1-4,6-9,11-12H,5,10,13H2;2-6H,1,7-8H2,(H,16,20)/b12-11+;.
What are the key properties of N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 584.64 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;2-[(E)-2-phenylethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91352264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).