(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium

C17H18NO+ — CID 11809925

IUPAC(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
SMILESC[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@@H]2O[N@+]12C
InChIInChI=1S/C17H18NO/c1-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17-18(12,2)19-17/h3-12,16-17H,1-2H3/q+1/t12-,16+,17+,18-/m1/s1
InChIKeyLXVJPYIVOBSMHG-PBZHRCKQSA-N
MW252.34 g/mol
LogP3.61
Rot. Bonds1

About (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium

(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium (PubChem CID 11809925) has the molecular formula C17H18NO+ and a molecular weight of 252.34 g/mol. Its IUPAC name is (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium.

Molecular Properties

Compound Name(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
PubChem CID11809925
Molecular FormulaC17H18NO+
Molecular Weight252.34 g/mol
Exact Mass252.14
IUPAC Name(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
SMILESC[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@@H]2O[N@+]12C
InChIInChI=1S/C17H18NO/c1-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17-18(12,2)19-17/h3-12,16-17H,1-2H3/q+1/t12-,16+,17+,18-/m1/s1
InChIKeyLXVJPYIVOBSMHG-PBZHRCKQSA-N
XLogP3.61
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate
CID 140650295
4-chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalene
CID 63821012
(1S,2S,3S)-1-ethyl-2-methyl-3-phenyl-2,3-dihydro-1H-indene
CID 102284055
(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 101147043
N,3-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63821740
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
(2R,3R)-1,4-diphenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarbonitrile
CID 101394519
1-ethyl-2,3-diphenyl-2,3-dihydro-1H-indene
CID 57262344
1,3-dimethyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 20689381
(1R)-1-methyl-3-phenyl-2,3-dihydro-1H-indene
CID 163676750
(2R)-2-methyl-3-phenyloxirane
CID 12040001

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The IUPAC name of (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium (CID 11809925) is (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium.
What is the SMILES notation for (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The canonical SMILES for (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium is C[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@@H]2O[N@+]12C.
What is the InChIKey of (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The InChIKey is LXVJPYIVOBSMHG-PBZHRCKQSA-N. The full InChI is InChI=1S/C17H18NO/c1-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17-18(12,2)19-17/h3-12,16-17H,1-2H3/q+1/t12-,16+,17+,18-/m1/s1.
What are the key properties of (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium has a molecular weight of 252.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium is sourced from PubChem (CID 11809925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).