(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C18H17IN2O — CID 51653679

IUPAC(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc([C@@H]2[C@H]3C(c4ccc(I)cc4)=N[C@H](C)N32)cc1
InChIInChI=1S/C18H17IN2O/c1-11-20-16(12-3-7-14(19)8-4-12)18-17(21(11)18)13-5-9-15(22-2)10-6-13/h3-11,17-18H,1-2H3/t11-,17+,18+,21?/m0/s1
InChIKeyYLVOOGAXYLZBPG-LDHDRURFSA-N
MW404.25 g/mol
LogP3.87
Rot. Bonds3

About (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 51653679) has the molecular formula C18H17IN2O and a molecular weight of 404.25 g/mol. Its IUPAC name is (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID51653679
Molecular FormulaC18H17IN2O
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc([C@@H]2[C@H]3C(c4ccc(I)cc4)=N[C@H](C)N32)cc1
InChIInChI=1S/C18H17IN2O/c1-11-20-16(12-3-7-14(19)8-4-12)18-17(21(11)18)13-5-9-15(22-2)10-6-13/h3-11,17-18H,1-2H3/t11-,17+,18+,21?/m0/s1
InChIKeyYLVOOGAXYLZBPG-LDHDRURFSA-N
XLogP3.87
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 51653679) is (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene is COc1ccc([C@@H]2[C@H]3C(c4ccc(I)cc4)=N[C@H](C)N32)cc1.
What is the InChIKey of (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is YLVOOGAXYLZBPG-LDHDRURFSA-N. The full InChI is InChI=1S/C18H17IN2O/c1-11-20-16(12-3-7-14(19)8-4-12)18-17(21(11)18)13-5-9-15(22-2)10-6-13/h3-11,17-18H,1-2H3/t11-,17+,18+,21?/m0/s1.
What are the key properties of (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 404.25 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 51653679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).