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

C18H16INO2 — CID 126382020

IUPAC(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]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)N1Cc1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H16INO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14-,15+/m1/s1
InChIKeyHYICAVWZEYIDIY-TUVASFSCSA-N
MW405.24 g/mol
LogP2.99
Rot. Bonds2

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

(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 126382020) has the molecular formula C18H16INO2 and a molecular weight of 405.24 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID126382020
Molecular FormulaC18H16INO2
Molecular Weight405.24 g/mol
Exact Mass405.02
IUPAC Name(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]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)N1Cc1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H16INO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14-,15+/m1/s1
InChIKeyHYICAVWZEYIDIY-TUVASFSCSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 126382020) is (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]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)N1Cc1ccc(I)cc1)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is HYICAVWZEYIDIY-TUVASFSCSA-N. The full InChI is InChI=1S/C18H16INO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 405.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 126382020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).