(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C19H26FNO3 — CID 140537310

IUPAC(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCOc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCF)CN1CC2
InChIInChI=1S/C19H26FNO3/c1-23-18-9-13-6-8-21-12-14(5-3-4-7-20)17(22)11-16(21)15(13)10-19(18)24-2/h9-10,14,16H,3-8,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyXWJAGFWFAKVVCX-GDBMZVCRSA-N
MW335.42 g/mol
LogP3.33
Rot. Bonds6

About (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 140537310) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID140537310
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCOc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCF)CN1CC2
InChIInChI=1S/C19H26FNO3/c1-23-18-9-13-6-8-21-12-14(5-3-4-7-20)17(22)11-16(21)15(13)10-19(18)24-2/h9-10,14,16H,3-8,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyXWJAGFWFAKVVCX-GDBMZVCRSA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(3R,11bR)-3-[6-[hydroxy(diphenyl)silyl]-6-methylheptyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 70667437
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 66726063
9,10-diethoxy-3-ethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 22753163
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
(3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 131635369
3-butyl-9,10-dimethoxy-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 69034785
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725

Frequently Asked Questions

What is the IUPAC name of (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 140537310) is (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CCCCF)CN1CC2.
What is the InChIKey of (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is XWJAGFWFAKVVCX-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-23-18-9-13-6-8-21-12-14(5-3-4-7-20)17(22)11-16(21)15(13)10-19(18)24-2/h9-10,14,16H,3-8,11-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 335.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 140537310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).