(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C20H25FN2O4 — CID 66726063

IUPAC(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](N3CC(CF)CC3=O)CN1CC2
InChIInChI=1S/C20H25FN2O4/c1-26-18-6-13-3-4-22-11-16(23-10-12(9-21)5-20(23)25)17(24)8-15(22)14(13)7-19(18)27-2/h6-7,12,15-16H,3-5,8-11H2,1-2H3/t12?,15-,16-/m0/s1
InChIKeyVOIKOMDTVOSXIV-KZMQIFKDSA-N
MW376.43 g/mol
LogP1.76
Rot. Bonds4

About (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 66726063) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID66726063
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](N3CC(CF)CC3=O)CN1CC2
InChIInChI=1S/C20H25FN2O4/c1-26-18-6-13-3-4-22-11-16(23-10-12(9-21)5-20(23)25)17(24)8-15(22)14(13)7-19(18)27-2/h6-7,12,15-16H,3-5,8-11H2,1-2H3/t12?,15-,16-/m0/s1
InChIKeyVOIKOMDTVOSXIV-KZMQIFKDSA-N
XLogP1.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

(3R,11bR)-3-(4-fluorobutyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 140537310
tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68620802
(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,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
9,10-diethoxy-3-ethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 22753163
(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
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
CID 162818982

Frequently Asked Questions

What is the IUPAC name of (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (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) is (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](N3CC(CF)CC3=O)CN1CC2.
What is the InChIKey of (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is VOIKOMDTVOSXIV-KZMQIFKDSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-26-18-6-13-3-4-22-11-16(23-10-12(9-21)5-20(23)25)17(24)8-15(22)14(13)7-19(18)27-2/h6-7,12,15-16H,3-5,8-11H2,1-2H3/t12?,15-,16-/m0/s1.
What are the key properties of (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 376.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 66726063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).