(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C22H18N2 — CID 7471917

IUPAC(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESc1ccc(C2=N[C@@H](c3ccccc3)N3C[C@]23c2ccccc2)cc1
InChIInChI=1S/C22H18N2/c1-4-10-17(11-5-1)20-22(19-14-8-3-9-15-19)16-24(22)21(23-20)18-12-6-2-7-13-18/h1-15,21H,16H2/t21-,22+,24?/m1/s1
InChIKeyWBGPXLGRLVZYHL-BVQDOMOSSA-N
MW310.40 g/mol
LogP4.40
Rot. Bonds3

About (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 7471917) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID7471917
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESc1ccc(C2=N[C@@H](c3ccccc3)N3C[C@]23c2ccccc2)cc1
InChIInChI=1S/C22H18N2/c1-4-10-17(11-5-1)20-22(19-14-8-3-9-15-19)16-24(22)21(23-20)18-12-6-2-7-13-18/h1-15,21H,16H2/t21-,22+,24?/m1/s1
InChIKeyWBGPXLGRLVZYHL-BVQDOMOSSA-N
XLogP4.40
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.40
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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Related Compounds

(2R,3R)-2,3-diphenyl-1-azabicyclo[1.1.0]butane
CID 134895589
3-phenyl-1,3-dihydroazirino[2,1-i]benzimidazole
CID 162403249
(2S)-2-(4-bromophenyl)-1-hydroxy-5,5-dimethyl-4-phenyl-2H-imidazole
CID 781310
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
(2R,5S,6R)-2,6-dimethyl-4,5-diphenyl-3-aza-1-azoniabicyclo[3.1.0]hex-3-ene
CID 6992196
3-[(2R)-1-hydroxy-5,5-dimethyl-4-phenyl-2H-imidazol-2-yl]pyridine
CID 781274
(2S)-1-hydroxy-2-(4-methoxyphenyl)-5,5-dimethyl-4-phenyl-2H-imidazole
CID 781273
(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 7230464
(1,2,3,5-tetraphenylcyclopent-2-en-1-yl)benzene
CID 102351980
2-methyl-2,3-diphenylazirine
CID 13307627
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 7471917) is (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is c1ccc(C2=N[C@@H](c3ccccc3)N3C[C@]23c2ccccc2)cc1.
What is the InChIKey of (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is WBGPXLGRLVZYHL-BVQDOMOSSA-N. The full InChI is InChI=1S/C22H18N2/c1-4-10-17(11-5-1)20-22(19-14-8-3-9-15-19)16-24(22)21(23-20)18-12-6-2-7-13-18/h1-15,21H,16H2/t21-,22+,24?/m1/s1.
What are the key properties of (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 310.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 7471917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).