(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

C22H34FNO3 — CID 58402660

IUPAC(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESCC(C)C[C@H]1CN2CCc3cc(CO)c(CO)cc3[C@@H]2C[C@@]1(O)CCC[18F]
InChIInChI=1S/C22H34FNO3/c1-15(2)8-19-12-24-7-4-16-9-17(13-25)18(14-26)10-20(16)21(24)11-22(19,27)5-3-6-23/h9-10,15,19,21,25-27H,3-8,11-14H2,1-2H3/t19-,21-,22-/m0/s1/i23-1
InChIKeyVZEIYXOMGVULOD-PTHPOYDASA-N
MW378.52 g/mol
LogP3.12
Rot. Bonds7

About (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (PubChem CID 58402660) has the molecular formula C22H34FNO3 and a molecular weight of 378.52 g/mol. Its IUPAC name is (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
PubChem CID58402660
Molecular FormulaC22H34FNO3
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESCC(C)C[C@H]1CN2CCc3cc(CO)c(CO)cc3[C@@H]2C[C@@]1(O)CCC[18F]
InChIInChI=1S/C22H34FNO3/c1-15(2)8-19-12-24-7-4-16-9-17(13-25)18(14-26)10-20(16)21(24)11-22(19,27)5-3-6-23/h9-10,15,19,21,25-27H,3-8,11-14H2,1-2H3/t19-,21-,22-/m0/s1/i23-1
InChIKeyVZEIYXOMGVULOD-PTHPOYDASA-N
XLogP3.12
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-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 (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The IUPAC name of (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (CID 58402660) is (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.
What is the SMILES notation for (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The canonical SMILES for (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is CC(C)C[C@H]1CN2CCc3cc(CO)c(CO)cc3[C@@H]2C[C@@]1(O)CCC[18F].
What is the InChIKey of (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The InChIKey is VZEIYXOMGVULOD-PTHPOYDASA-N. The full InChI is InChI=1S/C22H34FNO3/c1-15(2)8-19-12-24-7-4-16-9-17(13-25)18(14-26)10-20(16)21(24)11-22(19,27)5-3-6-23/h9-10,15,19,21,25-27H,3-8,11-14H2,1-2H3/t19-,21-,22-/m0/s1/i23-1.
What are the key properties of (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
(2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol has a molecular weight of 378.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,11bS)-2-(3-(18F)fluoropropyl)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is sourced from PubChem (CID 58402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).