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

C22H18N2 — CID 7230464

IUPAC(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESc1ccc(C2=N[C@@H](c3ccccc3)N3[C@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C22H18N2/c1-4-10-16(11-5-1)19-21-20(17-12-6-2-7-13-17)24(21)22(23-19)18-14-8-3-9-15-18/h1-15,20-22H/t20-,21-,22-,24?/m1/s1
InChIKeyGYTWZWMAZNKVQZ-LMKQZBFKSA-N
MW310.40 g/mol
LogP4.61
Rot. Bonds3

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

(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 7230464) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID7230464
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESc1ccc(C2=N[C@@H](c3ccccc3)N3[C@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C22H18N2/c1-4-10-16(11-5-1)19-21-20(17-12-6-2-7-13-17)24(21)22(23-19)18-14-8-3-9-15-18/h1-15,20-22H/t20-,21-,22-,24?/m1/s1
InChIKeyGYTWZWMAZNKVQZ-LMKQZBFKSA-N
XLogP4.61
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 ≤ 54.61
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,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 98134325
(2R,5S,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 100890969
4-[(2S,5S,6R)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-N,N-dimethylaniline
CID 92844224
(2S,5S,6R)-2-(2-methoxyphenyl)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92640892
(2R,5R,6R)-2-(2-methoxyphenyl)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92640895
(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92833262
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 4169624
(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92838338
(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 100888123
(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 15128757
(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92833268
(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 98421337

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 7230464) is (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is c1ccc(C2=N[C@@H](c3ccccc3)N3[C@H]2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is GYTWZWMAZNKVQZ-LMKQZBFKSA-N. The full InChI is InChI=1S/C22H18N2/c1-4-10-16(11-5-1)19-21-20(17-12-6-2-7-13-17)24(21)22(23-19)18-14-8-3-9-15-18/h1-15,20-22H/t20-,21-,22-,24?/m1/s1.
What are the key properties of (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 310.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 7230464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).