(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene

C20H20N2O — CID 167206557

IUPAC(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc2c(oc3ccccc32)c1N1C2[C@@H](C)N(C)C=C[C@H]21
InChIInChI=1S/C20H20N2O/c1-12-8-9-15-14-6-4-5-7-17(14)23-20(15)18(12)22-16-10-11-21(3)13(2)19(16)22/h4-11,13,16,19H,1-3H3/t13-,16-,19?,22?/m1/s1
InChIKeyLPVAAFZXSKRHQQ-YGAQVDTQSA-N
MW304.39 g/mol
LogP4.30
Rot. Bonds1

About (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene

(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene (PubChem CID 167206557) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene
PubChem CID167206557
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc2c(oc3ccccc32)c1N1C2[C@@H](C)N(C)C=C[C@H]21
InChIInChI=1S/C20H20N2O/c1-12-8-9-15-14-6-4-5-7-17(14)23-20(15)18(12)22-16-10-11-21(3)13(2)19(16)22/h4-11,13,16,19H,1-3H3/t13-,16-,19?,22?/m1/s1
InChIKeyLPVAAFZXSKRHQQ-YGAQVDTQSA-N
XLogP4.30
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.30
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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Related Compounds

10-methyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296037
3-methyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
CID 162296036
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
(5S)-2,2,4,5-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 135202315
(2R)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-1,2-dihydroimidazol-1-ium iodide
CID 170140733
1-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 134285418
(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
CID 137454596
5-ethyl-2,2,4,4-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 146363443
1-(3-methyldibenzofuran-4-yl)-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazole
CID 138486784
1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)-2H-pyridine
CID 144815866
(2S)-2,3,3-trimethyl-1-(3-methyldibenzofuran-4-yl)-1-azaspiro[4.5]decane
CID 147607330
(2R)-1-(3,5-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine
CID 134371464

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene (CID 167206557) is (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene is Cc1ccc2c(oc3ccccc32)c1N1C2[C@@H](C)N(C)C=C[C@H]21.
What is the InChIKey of (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene?
The InChIKey is LPVAAFZXSKRHQQ-YGAQVDTQSA-N. The full InChI is InChI=1S/C20H20N2O/c1-12-8-9-15-14-6-4-5-7-17(14)23-20(15)18(12)22-16-10-11-21(3)13(2)19(16)22/h4-11,13,16,19H,1-3H3/t13-,16-,19?,22?/m1/s1.
What are the key properties of (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene?
(2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene has a molecular weight of 304.39 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,3-dimethyl-7-(3-methyldibenzofuran-4-yl)-3,7-diazabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 167206557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).