(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

C24H35F2NO4 — CID 171103860

IUPAC(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
SMILESCOc1cc2c(cc1OCC1CCCC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C24H35F2NO4/c1-23(2,3)31-22-13-27-9-7-15-10-21(30-14-16-6-5-8-24(16,25)26)20(29-4)11-17(15)18(27)12-19(22)28/h10-11,16,18-19,22,28H,5-9,12-14H2,1-4H3/t16?,18-,19-,22-/m1/s1
InChIKeySBLPWVDIAIQURO-BDNTWNIHSA-N
MW439.54 g/mol
LogP4.36
Rot. Bonds5

About (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

(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 (PubChem CID 171103860) has the molecular formula C24H35F2NO4 and a molecular weight of 439.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171103860
Molecular FormulaC24H35F2NO4
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name(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
SMILESCOc1cc2c(cc1OCC1CCCC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C24H35F2NO4/c1-23(2,3)31-22-13-27-9-7-15-10-21(30-14-16-6-5-8-24(16,25)26)20(29-4)11-17(15)18(27)12-19(22)28/h10-11,16,18-19,22,28H,5-9,12-14H2,1-4H3/t16?,18-,19-,22-/m1/s1
InChIKeySBLPWVDIAIQURO-BDNTWNIHSA-N
XLogP4.36
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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,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
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
(2R,3R,11bR)-9-(1-bicyclo[2.1.1]hexanylmethoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103992
(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
(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)-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-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
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]quinolizine
CID 177339994
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OCC1CCCC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is SBLPWVDIAIQURO-BDNTWNIHSA-N. The full InChI is InChI=1S/C24H35F2NO4/c1-23(2,3)31-22-13-27-9-7-15-10-21(30-14-16-6-5-8-24(16,25)26)20(29-4)11-17(15)18(27)12-19(22)28/h10-11,16,18-19,22,28H,5-9,12-14H2,1-4H3/t16?,18-,19-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171103860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).