(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15IN2O2 — CID 22525520

IUPAC(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1I)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H15IN2O2/c18-13-4-2-1-3-12(13)9-19-20-16(21)14-10-5-6-11(8-7-10)15(14)17(20)22/h1-6,9-11,14-15H,7-8H2/b19-9-/t10-,11-,14-,15+/m1/s1
InChIKeyGVEOHOQTPSOLTP-WMTAHMSLSA-N
MW406.22 g/mol
LogP2.82
Rot. Bonds2

About (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 22525520) has the molecular formula C17H15IN2O2 and a molecular weight of 406.22 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID22525520
Molecular FormulaC17H15IN2O2
Molecular Weight406.22 g/mol
Exact Mass406.02
IUPAC Name(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1I)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H15IN2O2/c18-13-4-2-1-3-12(13)9-19-20-16(21)14-10-5-6-11(8-7-10)15(14)17(20)22/h1-6,9-11,14-15H,7-8H2/b19-9-/t10-,11-,14-,15+/m1/s1
InChIKeyGVEOHOQTPSOLTP-WMTAHMSLSA-N
XLogP2.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione 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 (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 22525520) is (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1I)[C@@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is GVEOHOQTPSOLTP-WMTAHMSLSA-N. The full InChI is InChI=1S/C17H15IN2O2/c18-13-4-2-1-3-12(13)9-19-20-16(21)14-10-5-6-11(8-7-10)15(14)17(20)22/h1-6,9-11,14-15H,7-8H2/b19-9-/t10-,11-,14-,15+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 406.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 22525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).