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

C15H13IN2O3 — CID 129439847

IUPAC(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1N=Cc1ccc(I)o1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H13IN2O3/c16-11-6-5-10(21-11)7-17-18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2/t8-,9-,12+,13+/m0/s1
InChIKeyOXCJKVDMUSIPEM-RBJBARPLSA-N
MW396.18 g/mol
LogP2.42
Rot. Bonds2

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

(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 129439847) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID129439847
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1N=Cc1ccc(I)o1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H13IN2O3/c16-11-6-5-10(21-11)7-17-18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2/t8-,9-,12+,13+/m0/s1
InChIKeyOXCJKVDMUSIPEM-RBJBARPLSA-N
XLogP2.42
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 129439847) is (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1N=Cc1ccc(I)o1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is OXCJKVDMUSIPEM-RBJBARPLSA-N. The full InChI is InChI=1S/C15H13IN2O3/c16-11-6-5-10(21-11)7-17-18-14(19)12-8-1-2-9(4-3-8)13(12)15(18)20/h1-2,5-9,12-13H,3-4H2/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 396.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 129439847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).