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

C23H19ClN2O — CID 4169624

IUPAC2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3)N3C2C3c2ccccc2)cc1
InChIInChI=1S/C23H19ClN2O/c1-27-19-13-9-15(10-14-19)20-22-21(16-5-3-2-4-6-16)26(22)23(25-20)17-7-11-18(24)12-8-17/h2-14,21-23H,1H3
InChIKeyIAPNQZCYNPAEIU-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.28
Rot. Bonds4

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

2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 4169624) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID4169624
Molecular FormulaC23H19ClN2O
Molecular Weight374.87 g/mol
Exact Mass374.12
IUPAC Name2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3)N3C2C3c2ccccc2)cc1
InChIInChI=1S/C23H19ClN2O/c1-27-19-13-9-15(10-14-19)20-22-21(16-5-3-2-4-6-16)26(22)23(25-20)17-7-11-18(24)12-8-17/h2-14,21-23H,1H3
InChIKeyIAPNQZCYNPAEIU-UHFFFAOYSA-N
XLogP5.28
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 4169624) is 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is COc1ccc(C2=NC(c3ccc(Cl)cc3)N3C2C3c2ccccc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is IAPNQZCYNPAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O/c1-27-19-13-9-15(10-14-19)20-22-21(16-5-3-2-4-6-16)26(22)23(25-20)17-7-11-18(24)12-8-17/h2-14,21-23H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
2-(4-chlorophenyl)-4-(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 2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 4169624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).