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

C21H32FNO2 — CID 74079718

IUPAC9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OCCCF)CCN1CC(CC(C)C)CCC21
InChIInChI=1S/C21H32FNO2/c1-15(2)11-16-5-6-19-18-13-20(24-3)21(25-10-4-8-22)12-17(18)7-9-23(19)14-16/h12-13,15-16,19H,4-11,14H2,1-3H3
InChIKeyZGCXFPPISFLYBO-UHFFFAOYSA-N
MW349.49 g/mol
LogP4.79
Rot. Bonds7

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

9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 74079718) has the molecular formula C21H32FNO2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID74079718
Molecular FormulaC21H32FNO2
Molecular Weight349.49 g/mol
Exact Mass349.24
IUPAC Name9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OCCCF)CCN1CC(CC(C)C)CCC21
InChIInChI=1S/C21H32FNO2/c1-15(2)11-16-5-6-19-18-13-20(24-3)21(25-10-4-8-22)12-17(18)7-9-23(19)14-16/h12-13,15-16,19H,4-11,14H2,1-3H3
InChIKeyZGCXFPPISFLYBO-UHFFFAOYSA-N
XLogP4.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
(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
(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
CID 142548385
9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103940
(2R,3R,3'R,11bR)-9-(3-fluoropropoxy)-10-methoxy-3'-methyl-3-(2-methylpropyl)spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,2'-oxirane]
CID 143575881
1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
CID 178176648
3-(cyclobutylmethyl)-9-(3-fluoropropoxy)-10-methoxy-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 153375151
9-ethoxy-10-(3-fluoropropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164622014
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
CID 143952205
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-(2,2-dimethylpropyl)-9-[(1-fluorocyclopropyl)methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 178176641
10-methoxy-2-methyl-3-(2-methylpropyl)-9-(3,3,3-trifluoropropoxy)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 146502938

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 74079718) is 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OCCCF)CCN1CC(CC(C)C)CCC21.
What is the InChIKey of 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is ZGCXFPPISFLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO2/c1-15(2)11-16-5-6-19-18-13-20(24-3)21(25-10-4-8-22)12-17(18)7-9-23(19)14-16/h12-13,15-16,19H,4-11,14H2,1-3H3.
What are the key properties of 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 349.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 74079718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).