(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

C23H33F2NO4 — CID 177340153

IUPAC(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
SMILESCOc1cc2c(c(F)c1OCC1(F)CCC1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C23H33F2NO4/c1-22(2,3)30-19-12-26-9-6-14-15(16(26)11-17(19)27)10-18(28-4)21(20(14)24)29-13-23(25)7-5-8-23/h10,16-17,19,27H,5-9,11-13H2,1-4H3/t16-,17-,19-/m1/s1
InChIKeyJERMDDYXWOOQCY-ZHALLVOQSA-N
MW425.52 g/mol
LogP3.95
Rot. Bonds5

About (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

(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 (PubChem CID 177340153) has the molecular formula C23H33F2NO4 and a molecular weight of 425.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177340153
Molecular FormulaC23H33F2NO4
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name(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
SMILESCOc1cc2c(c(F)c1OCC1(F)CCC1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C23H33F2NO4/c1-22(2,3)30-19-12-26-9-6-14-15(16(26)11-17(19)27)10-18(28-4)21(20(14)24)29-13-23(25)7-5-8-23/h10,16-17,19,27H,5-9,11-13H2,1-4H3/t16-,17-,19-/m1/s1
InChIKeyJERMDDYXWOOQCY-ZHALLVOQSA-N
XLogP3.95
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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-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
(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)-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 171103860
(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,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
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
9-[(3,3-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251849
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(c(F)c1OCC1(F)CCC1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is JERMDDYXWOOQCY-ZHALLVOQSA-N. The full InChI is InChI=1S/C23H33F2NO4/c1-22(2,3)30-19-12-26-9-6-14-15(16(26)11-17(19)27)10-18(28-4)21(20(14)24)29-13-23(25)7-5-8-23/h10,16-17,19,27H,5-9,11-13H2,1-4H3/t16-,17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177340153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).