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

C23H19ClN2O — CID 92838338

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

(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 92838338) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

• Compound Name: (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• PubChem CID: 92838338
• Molecular Formula: C23H19ClN2O
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.12
• IUPAC Name: (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• SMILES: COc1ccc([C@H]2N=C(c3ccc(Cl)cc3)[C@@H]3[C@@H](c4ccccc4)N23)cc1
• InChI: InChI=1S/C23H19ClN2O/c1-27-19-13-9-17(10-14-19)23-25-20(15-7-11-18(24)12-8-15)22-21(26(22)23)16-5-3-2-4-6-16/h2-14,21-23H,1H3/t21-,22-,23+,26?/m1/s1
• InChIKey: HMZHNFLAEYLLKZ-FOMDFCNTSA-N
• XLogP: 5.28
• TPSA: 24.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?

The IUPAC name of (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 92838338) is (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

What is the SMILES notation for (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?

The canonical SMILES for (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is COc1ccc([C@H]2N=C(c3ccc(Cl)cc3)[C@@H]3[C@@H](c4ccccc4)N23)cc1.

What is the InChIKey of (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?

The InChIKey is HMZHNFLAEYLLKZ-FOMDFCNTSA-N. The full InChI is InChI=1S/C23H19ClN2O/c1-27-19-13-9-17(10-14-19)23-25-20(15-7-11-18(24)12-8-15)22-21(26(22)23)16-5-3-2-4-6-16/h2-14,21-23H,1H3/t21-,22-,23+,26?/m1/s1.

What are the key properties of (2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?

(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 374.87 g/mol, XLogP of 5.28, 4 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-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 92838338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).