8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C24H34BrF2NO3 — CID 177339994

IUPAC8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(Br)c1OCC1CCCC1(F)F)CCN1CC(OC(C)(C)C)CCC21
InChIInChI=1S/C24H34BrF2NO3/c1-23(2,3)31-16-7-8-19-18-12-20(29-4)22(21(25)17(18)9-11-28(19)13-16)30-14-15-6-5-10-24(15,26)27/h12,15-16,19H,5-11,13-14H2,1-4H3
InChIKeyQEIZGTUEYYCNOA-UHFFFAOYSA-N
MW502.44 g/mol
LogP6.15
Rot. Bonds5

About 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 177339994) has the molecular formula C24H34BrF2NO3 and a molecular weight of 502.44 g/mol. Its IUPAC name is 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID177339994
Molecular FormulaC24H34BrF2NO3
Molecular Weight502.44 g/mol
Exact Mass501.17
IUPAC Name8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(Br)c1OCC1CCCC1(F)F)CCN1CC(OC(C)(C)C)CCC21
InChIInChI=1S/C24H34BrF2NO3/c1-23(2,3)31-16-7-8-19-18-12-20(29-4)22(21(25)17(18)9-11-28(19)13-16)30-14-15-6-5-10-24(15,26)27/h12,15-16,19H,5-11,13-14H2,1-4H3
InChIKeyQEIZGTUEYYCNOA-UHFFFAOYSA-N
XLogP6.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340046
8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340096
1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340184
(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340188
(2R,3R,11bR)-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103860
8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340246
(2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340272
8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-propan-2-yloxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340104
9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103844
(2R,3R,11bR)-9-[(3,3-difluorocyclopentyl)methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340129
10-methoxy-9-(1-methylcyclobutyl)oxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103966
9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103940

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 177339994) is 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(c(Br)c1OCC1CCCC1(F)F)CCN1CC(OC(C)(C)C)CCC21.
What is the InChIKey of 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is QEIZGTUEYYCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrF2NO3/c1-23(2,3)31-16-7-8-19-18-12-20(29-4)22(21(25)17(18)9-11-28(19)13-16)30-14-15-6-5-10-24(15,26)27/h12,15-16,19H,5-11,13-14H2,1-4H3.
What are the key properties of 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 502.44 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 177339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).