9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C22H34FNO3 — CID 164622014

IUPAC9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCCOc1cc2c(cc1OCCCF)C1CC(O)C(CC(C)C)CN1CC2
InChIInChI=1S/C22H34FNO3/c1-4-26-21-11-16-6-8-24-14-17(10-15(2)3)20(25)13-19(24)18(16)12-22(21)27-9-5-7-23/h11-12,15,17,19-20,25H,4-10,13-14H2,1-3H3
InChIKeyMPSWAEJMAPGEBD-UHFFFAOYSA-N
MW379.52 g/mol
LogP4.15
Rot. Bonds8

About 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 164622014) has the molecular formula C22H34FNO3 and a molecular weight of 379.52 g/mol. Its IUPAC name is 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID164622014
Molecular FormulaC22H34FNO3
Molecular Weight379.52 g/mol
Exact Mass379.25
IUPAC Name9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCCOc1cc2c(cc1OCCCF)C1CC(O)C(CC(C)C)CN1CC2
InChIInChI=1S/C22H34FNO3/c1-4-26-21-11-16-6-8-24-14-17(10-15(2)3)20(25)13-19(24)18(16)12-22(21)27-9-5-7-23/h11-12,15,17,19-20,25H,4-10,13-14H2,1-3H3
InChIKeyMPSWAEJMAPGEBD-UHFFFAOYSA-N
XLogP4.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-ethoxy-3-(2-methylpropyl)-9-propoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164623873
10-ethoxy-9-(3-methoxypropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164623841
9-(cyclopropylmethoxy)-10-ethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164629212
(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 23652609
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 54755448
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 164622014) is 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is CCOc1cc2c(cc1OCCCF)C1CC(O)C(CC(C)C)CN1CC2.
What is the InChIKey of 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is MPSWAEJMAPGEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO3/c1-4-26-21-11-16-6-8-24-14-17(10-15(2)3)20(25)13-19(24)18(16)12-22(21)27-9-5-7-23/h11-12,15,17,19-20,25H,4-10,13-14H2,1-3H3.
What are the key properties of 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 379.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 164622014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).