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

C22H16Cl2N2 — CID 98134325

IUPAC(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESClc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C22H16Cl2N2/c23-17-10-6-14(7-11-17)19-21-20(15-4-2-1-3-5-15)26(21)22(25-19)16-8-12-18(24)13-9-16/h1-13,20-22H/t20-,21-,22-,26?/m0/s1
InChIKeyJHQYJDJZYHYJDQ-GAUDMLSGSA-N
MW379.29 g/mol
LogP5.92
Rot. Bonds3

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

(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 98134325) has the molecular formula C22H16Cl2N2 and a molecular weight of 379.29 g/mol. Its IUPAC name is (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID98134325
Molecular FormulaC22H16Cl2N2
Molecular Weight379.29 g/mol
Exact Mass378.07
IUPAC Name(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESClc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C22H16Cl2N2/c23-17-10-6-14(7-11-17)19-21-20(15-4-2-1-3-5-15)26(21)22(25-19)16-8-12-18(24)13-9-16/h1-13,20-22H/t20-,21-,22-,26?/m0/s1
InChIKeyJHQYJDJZYHYJDQ-GAUDMLSGSA-N
XLogP5.92
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 98134325) is (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is Clc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@@H]2[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is JHQYJDJZYHYJDQ-GAUDMLSGSA-N. The full InChI is InChI=1S/C22H16Cl2N2/c23-17-10-6-14(7-11-17)19-21-20(15-4-2-1-3-5-15)26(21)22(25-19)16-8-12-18(24)13-9-16/h1-13,20-22H/t20-,21-,22-,26?/m0/s1.
What are the key properties of (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 379.29 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 98134325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).