(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C22H32FNO5 — CID 177340157

IUPAC(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(c(F)c1OC[C@@H]1CCO1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C22H32FNO5/c1-22(2,3)29-19-11-24-7-5-14-15(16(24)10-17(19)25)9-18(26-4)21(20(14)23)28-12-13-6-8-27-13/h9,13,16-17,19,25H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+/m0/s1
InChIKeyWVNDVWLCHJGKLI-CNDLSXRNSA-N
MW409.50 g/mol
LogP2.85
Rot. Bonds5

About (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177340157) has the molecular formula C22H32FNO5 and a molecular weight of 409.50 g/mol. Its IUPAC name is (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID177340157
Molecular FormulaC22H32FNO5
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(c(F)c1OC[C@@H]1CCO1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C22H32FNO5/c1-22(2,3)29-19-11-24-7-5-14-15(16(24)10-17(19)25)9-18(26-4)21(20(14)23)28-12-13-6-8-27-13/h9,13,16-17,19,25H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+/m0/s1
InChIKeyWVNDVWLCHJGKLI-CNDLSXRNSA-N
XLogP2.85
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340272
(2R,3R,11bR)-9-[(3,3-difluorocyclopentyl)methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340129
(2R,3R,11bR)-8-fluoro-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340153
(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340087
(2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340046
(2R,3R,11bR)-8-chloro-9-cyclopropyloxy-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340194
(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340188
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
9-(2,2-difluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251837
(2R,3R,11bR)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103835
10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251822
1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340184

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177340157) is (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(c(F)c1OC[C@@H]1CCO1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.
What is the InChIKey of (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is WVNDVWLCHJGKLI-CNDLSXRNSA-N. The full InChI is InChI=1S/C22H32FNO5/c1-22(2,3)29-19-11-24-7-5-14-15(16(24)10-17(19)25)9-18(26-4)21(20(14)23)28-12-13-6-8-27-13/h9,13,16-17,19,25H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+/m0/s1.
What are the key properties of (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 409.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 177340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).