ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

C17H15ClF7NO3 — CID 11487735

IUPACethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C17H15ClF7NO3/c1-2-28-13(27)11-12-10-6-4-3-5-9(10)7-8-26(12)29-14(11,19)15(20,21)16(22,23)17(18,24)25/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeySOMQTRKRWAFNEO-BZPMIXESSA-N
MW449.75 g/mol
LogP4.48
Rot. Bonds5

About ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate

ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (PubChem CID 11487735) has the molecular formula C17H15ClF7NO3 and a molecular weight of 449.75 g/mol. Its IUPAC name is ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
PubChem CID11487735
Molecular FormulaC17H15ClF7NO3
Molecular Weight449.75 g/mol
Exact Mass449.06
IUPAC Nameethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C17H15ClF7NO3/c1-2-28-13(27)11-12-10-6-4-3-5-9(10)7-8-26(12)29-14(11,19)15(20,21)16(22,23)17(18,24)25/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeySOMQTRKRWAFNEO-BZPMIXESSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
ethyl (3R,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11249661
ethyl (3S,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11466817
ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 101139281
ethyl (3S,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 101139282
ethyl (1R,2R,10bR)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 11476458
ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
CID 25186063
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bS)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139269
ethyl (1R,2R,10bS)-2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139270
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271
ethyl (1R,2R,10bR)-2-[bromo(difluoro)methyl]-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139272

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate (CID 11487735) is ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is CCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
The InChIKey is SOMQTRKRWAFNEO-BZPMIXESSA-N. The full InChI is InChI=1S/C17H15ClF7NO3/c1-2-28-13(27)11-12-10-6-4-3-5-9(10)7-8-26(12)29-14(11,19)15(20,21)16(22,23)17(18,24)25/h3-6,11-12H,2,7-8H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate?
ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate has a molecular weight of 449.75 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 11487735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).