(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one

C21H18N4O5 — CID 6246276

IUPAC(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H18N4O5/c26-19-3-1-2-18-15-8-13(10-24(18)19)9-23(11-15)12-17-21(27)30-20(22-17)14-4-6-16(7-5-14)25(28)29/h1-7,12-13,15H,8-11H2/b17-12-
InChIKeyFACKTZFIIFHBED-ATVHPVEESA-N
MW406.40 g/mol
LogP2.02
Rot. Bonds3

About (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6246276) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6246276
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H18N4O5/c26-19-3-1-2-18-15-8-13(10-24(18)19)9-23(11-15)12-17-21(27)30-20(22-17)14-4-6-16(7-5-14)25(28)29/h1-7,12-13,15H,8-11H2/b17-12-
InChIKeyFACKTZFIIFHBED-ATVHPVEESA-N
XLogP2.02
TPSA107.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one with MolForge

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Related Compounds

11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
11-[5-(4-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869208
N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98082944
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98481062
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3722278
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 44891294
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one (CID 6246276) is (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FACKTZFIIFHBED-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18N4O5/c26-19-3-1-2-18-15-8-13(10-24(18)19)9-23(11-15)12-17-21(27)30-20(22-17)14-4-6-16(7-5-14)25(28)29/h1-7,12-13,15H,8-11H2/b17-12-.
What are the key properties of (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 406.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-nitrophenyl)-4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6246276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).