(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C21H32FNO3 — CID 70997086

IUPAC(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@H]1O
InChIInChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20-/m1/s1
InChIKeyPJKIAKQBAYJPBF-MISYRCLQSA-N
MW365.49 g/mol
LogP2.73
Rot. Bonds6

About (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 70997086) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID70997086
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Name(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@H]1O
InChIInChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20-/m1/s1
InChIKeyPJKIAKQBAYJPBF-MISYRCLQSA-N
XLogP2.73
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70997083
(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506
(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
CID 158924139
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
[(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane
CID 160576155
3-(2,2-dimethylpropyl)-10-methoxy-9-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648685
(2R,3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 58402668
(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 70902806
(2R,3R,11bS)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 59272815

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 70997086) is (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is CC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is PJKIAKQBAYJPBF-MISYRCLQSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20-/m1/s1.
What are the key properties of (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 365.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 70997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).