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

C18H17FN2 — CID 26477346

IUPAC(5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)[C@@H]2[C@@H](c3ccc(F)cc3)N21
InChIInChI=1S/C18H17FN2/c1-18(2)20-15(12-6-4-3-5-7-12)17-16(21(17)18)13-8-10-14(19)11-9-13/h3-11,16-17H,1-2H3/t16-,17-,21?/m1/s1
InChIKeyFKXQXRQPEFDXGX-LJMNQJIDSA-N
MW280.35 g/mol
LogP3.79
Rot. Bonds2

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

(5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 26477346) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID26477346
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name(5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCC1(C)N=C(c2ccccc2)[C@@H]2[C@@H](c3ccc(F)cc3)N21
InChIInChI=1S/C18H17FN2/c1-18(2)20-15(12-6-4-3-5-7-12)17-16(21(17)18)13-8-10-14(19)11-9-13/h3-11,16-17H,1-2H3/t16-,17-,21?/m1/s1
InChIKeyFKXQXRQPEFDXGX-LJMNQJIDSA-N
XLogP3.79
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.79
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

3-(2-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164304
3-(3-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164305
3-(4-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164306
2-(4-fluorophenyl)-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol
CID 3235663
2,4,5-triphenyl-2,5-dihydro-1H-imidazole
CID 296818
2-(2-fluorophenyl)-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol
CID 2834174
2,2,6,6-Tetramethyl-4,5-diphenyl-1,3-diazabicyclo(3.1.0)hex-3-ene
CID 296812
(4S,5S)-2-(2-fluorophenyl)-1-methyl-4,5-diphenyl-4,5-dihydroimidazole
CID 141244405
N-[(3-fluorophenyl)methyl]-N-[(E)-1-phenylethylideneamino]propan-2-amine
CID 135072768
3-Benzyl-5-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydroimidazole
CID 138964698
3-Benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-2,4-dihydroimidazole
CID 138964699
1-Benzyl-4-(1-phenylethylimino)piperidine
CID 15402476

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 26477346) is (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is CC1(C)N=C(c2ccccc2)[C@@H]2[C@@H](c3ccc(F)cc3)N21.
What is the InChIKey of (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is FKXQXRQPEFDXGX-LJMNQJIDSA-N. The full InChI is InChI=1S/C18H17FN2/c1-18(2)20-15(12-6-4-3-5-7-12)17-16(21(17)18)13-8-10-14(19)11-9-13/h3-11,16-17H,1-2H3/t16-,17-,21?/m1/s1.
What are the key properties of (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 280.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(4-fluorophenyl)-2,2-dimethyl-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 26477346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).