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

C23H19BrN2O — CID 92833268

IUPAC(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H19BrN2O/c1-27-19-10-6-5-9-18(19)23-25-20(15-11-13-17(24)14-12-15)22-21(26(22)23)16-7-3-2-4-8-16/h2-14,21-23H,1H3/t21-,22+,23-,26?/m1/s1
InChIKeyIPKXJAZVJRQVSG-ZZOOTDKOSA-N
MW419.32 g/mol
LogP5.38
Rot. Bonds4

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

(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 92833268) has the molecular formula C23H19BrN2O and a molecular weight of 419.32 g/mol. Its IUPAC name is (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID92833268
Molecular FormulaC23H19BrN2O
Molecular Weight419.32 g/mol
Exact Mass418.07
IUPAC Name(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H19BrN2O/c1-27-19-10-6-5-9-18(19)23-25-20(15-11-13-17(24)14-12-15)22-21(26(22)23)16-7-3-2-4-8-16/h2-14,21-23H,1H3/t21-,22+,23-,26?/m1/s1
InChIKeyIPKXJAZVJRQVSG-ZZOOTDKOSA-N
XLogP5.38
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.38
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 (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 92833268) is (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@@H](c3ccccc3)N12.
What is the InChIKey of (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is IPKXJAZVJRQVSG-ZZOOTDKOSA-N. The full InChI is InChI=1S/C23H19BrN2O/c1-27-19-10-6-5-9-18(19)23-25-20(15-11-13-17(24)14-12-15)22-21(26(22)23)16-7-3-2-4-8-16/h2-14,21-23H,1H3/t21-,22+,23-,26?/m1/s1.
What are the key properties of (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 419.32 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 92833268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).