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

C22H16BrClN2 — CID 92833262

IUPAC(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESClc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@@H]3[C@@H](c4ccccc4)N32)cc1
InChIInChI=1S/C22H16BrClN2/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?/m1/s1
InChIKeyLYDNKZCLCAPWHA-LLNWNZGGSA-N
MW423.74 g/mol
LogP6.03
Rot. Bonds3

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

(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 92833262) has the molecular formula C22H16BrClN2 and a molecular weight of 423.74 g/mol. Its IUPAC name is (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID92833262
Molecular FormulaC22H16BrClN2
Molecular Weight423.74 g/mol
Exact Mass422.02
IUPAC Name(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESClc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@@H]3[C@@H](c4ccccc4)N32)cc1
InChIInChI=1S/C22H16BrClN2/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?/m1/s1
InChIKeyLYDNKZCLCAPWHA-LLNWNZGGSA-N
XLogP6.03
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 56.03
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 (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 92833262) is (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is Clc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@@H]3[C@@H](c4ccccc4)N32)cc1.
What is the InChIKey of (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is LYDNKZCLCAPWHA-LLNWNZGGSA-N. The full InChI is InChI=1S/C22H16BrClN2/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?/m1/s1.
What are the key properties of (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 423.74 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 92833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).