(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

C22H34FNO2 — CID 58402675

IUPAC(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESCc1cc2c(cc1CO)CCN1C[C@@H](CC(C)C)[C@@](O)(CCC[19F])C[C@H]21
InChIInChI=1S/C22H34FNO2/c1-15(2)9-19-13-24-8-5-17-11-18(14-25)16(3)10-20(17)21(24)12-22(19,26)6-4-7-23/h10-11,15,19,21,25-26H,4-9,12-14H2,1-3H3/t19-,21-,22-/m1/s1/i23+0
InChIKeySUMKTPGEGJEFOJ-AXQMEUFJSA-N
MW363.52 g/mol
LogP3.93
Rot. Bonds6

About (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (PubChem CID 58402675) has the molecular formula C22H34FNO2 and a molecular weight of 363.52 g/mol. Its IUPAC name is (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
PubChem CID58402675
Molecular FormulaC22H34FNO2
Molecular Weight363.52 g/mol
Exact Mass363.26
IUPAC Name(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESCc1cc2c(cc1CO)CCN1C[C@@H](CC(C)C)[C@@](O)(CCC[19F])C[C@H]21
InChIInChI=1S/C22H34FNO2/c1-15(2)9-19-13-24-8-5-17-11-18(14-25)16(3)10-20(17)21(24)12-22(19,26)6-4-7-23/h10-11,15,19,21,25-26H,4-9,12-14H2,1-3H3/t19-,21-,22-/m1/s1/i23+0
InChIKeySUMKTPGEGJEFOJ-AXQMEUFJSA-N
XLogP3.93
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (CID 58402675) is (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is Cc1cc2c(cc1CO)CCN1C[C@@H](CC(C)C)[C@@](O)(CCC[19F])C[C@H]21.
What is the InChIKey of (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The InChIKey is SUMKTPGEGJEFOJ-AXQMEUFJSA-N. The full InChI is InChI=1S/C22H34FNO2/c1-15(2)9-19-13-24-8-5-17-11-18(14-25)16(3)10-20(17)21(24)12-22(19,26)6-4-7-23/h10-11,15,19,21,25-26H,4-9,12-14H2,1-3H3/t19-,21-,22-/m1/s1/i23+0.
What are the key properties of (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
(2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol has a molecular weight of 363.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-2-(3-(19F)fluoropropyl)-9-(hydroxymethyl)-10-methyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is sourced from PubChem (CID 58402675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).