(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H15IN2O2 — CID 6548622

IUPAC(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc(I)c1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15IN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2/b20-9-/t12-,13+,14-,15-/m0/s1
InChIKeyMCEBTRGRRDPGCD-BWYOOMBISA-N
MW418.23 g/mol
LogP2.82
Rot. Bonds2

About (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 6548622) has the molecular formula C18H15IN2O2 and a molecular weight of 418.23 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID6548622
Molecular FormulaC18H15IN2O2
Molecular Weight418.23 g/mol
Exact Mass418.02
IUPAC Name(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc(I)c1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15IN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2/b20-9-/t12-,13+,14-,15-/m0/s1
InChIKeyMCEBTRGRRDPGCD-BWYOOMBISA-N
XLogP2.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
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 (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98660991
4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2854826
(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7218988
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025
(1R,2R,6R,7R)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645596
4-[(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2865671
(1S,2R,6S,7S)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98081422
(1R,2R,6S,7R)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201447
4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2913325
(1R,2R,6S,7R)-4-[(E)-(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98661962
(1S,2S,6R,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5394301

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 6548622) is (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc(I)c1)[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is MCEBTRGRRDPGCD-BWYOOMBISA-N. The full InChI is InChI=1S/C18H15IN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2/b20-9-/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 418.23 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 (1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 6548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).