(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole

C23H22N2O — CID 166958977

IUPAC(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole
SMILESCc1ccccc1N1C(c2ccccc2)N2c3ccccc3OC2[C@@H]1C
InChIInChI=1S/C23H22N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h3-15,17,22-23H,1-2H3/t17-,22?,23?/m0/s1
InChIKeyPLWQNVTZUTVBFF-YTZBPGPESA-N
MW342.44 g/mol
LogP5.13
Rot. Bonds2

About (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole

(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole (PubChem CID 166958977) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole
PubChem CID166958977
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole
SMILESCc1ccccc1N1C(c2ccccc2)N2c3ccccc3OC2[C@@H]1C
InChIInChI=1S/C23H22N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h3-15,17,22-23H,1-2H3/t17-,22?,23?/m0/s1
InChIKeyPLWQNVTZUTVBFF-YTZBPGPESA-N
XLogP5.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(1S)-5-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706596
(1S)-7,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706310
(5S)-5-methyl-1-(2-methylphenyl)-3,4-diphenyl-2-(trideuteriomethyl)imidazolidine
CID 162706060
1,3-bis(2-methylphenyl)imidazolidine;ethane
CID 145329565
(3S)-1-tert-butyl-3,4,4-trimethyl-6-[3-methyl-4-[(3S)-3-methyl-1,4,4-triphenyl-3,3a-dihydro-1H-imidazo[1,5-a]indol-2-yl]phenyl]-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 166958994
(2S,6R)-2,6-dimethyl-1-(2-methylphenyl)piperazine
CID 27311881
(1S)-5-deuterio-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162705992
(4S)-5-cyclohexyl-1-deuterio-4-methyl-3-(2-methylphenyl)-2-phenylimidazolidine
CID 162706315
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
(5S)-4-cyclopentyl-2,5-dimethyl-1-(2-methylphenyl)-3-phenylimidazolidine
CID 162706558

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole?
The IUPAC name of (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole (CID 166958977) is (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole.
What is the SMILES notation for (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole?
The canonical SMILES for (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole is Cc1ccccc1N1C(c2ccccc2)N2c3ccccc3OC2[C@@H]1C.
What is the InChIKey of (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole?
The InChIKey is PLWQNVTZUTVBFF-YTZBPGPESA-N. The full InChI is InChI=1S/C23H22N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h3-15,17,22-23H,1-2H3/t17-,22?,23?/m0/s1.
What are the key properties of (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole?
(3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole has a molecular weight of 342.44 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-(2-methylphenyl)-1-phenyl-3,3a-dihydro-1H-imidazo[5,1-b][1,3]benzoxazole is sourced from PubChem (CID 166958977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).