(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

C32H25F12NO3 — CID 155517180

IUPAC(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3CCN12
InChIInChI=1S/C32H25F12NO3/c1-16-4-24(46)12-26-25-13-28(48-15-18-7-22(31(39,40)41)11-23(8-18)32(42,43)44)27(9-19(25)2-3-45(16)26)47-14-17-5-20(29(33,34)35)10-21(6-17)30(36,37)38/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1
InChIKeyXMZOQWHICFQDJR-DXPJPUQTSA-N
MW699.53 g/mol
LogP9.57
Rot. Bonds6

About (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 155517180) has the molecular formula C32H25F12NO3 and a molecular weight of 699.53 g/mol. Its IUPAC name is (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID155517180
Molecular FormulaC32H25F12NO3
Molecular Weight699.53 g/mol
Exact Mass699.16
IUPAC Name(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3CCN12
InChIInChI=1S/C32H25F12NO3/c1-16-4-24(46)12-26-25-13-28(48-15-18-7-22(31(39,40)41)11-23(8-18)32(42,43)44)27(9-19(25)2-3-45(16)26)47-14-17-5-20(29(33,34)35)10-21(6-17)30(36,37)38/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1
InChIKeyXMZOQWHICFQDJR-DXPJPUQTSA-N
XLogP9.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.53
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155566996
(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155560607
(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155542827
(2S,4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155527662
(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155552208
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155551055
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 155522285
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869
(6S,11bR)-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 125486895
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008
9,10-diethoxy-3-ethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 22753163

Frequently Asked Questions

What is the IUPAC name of (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 155517180) is (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3CCN12.
What is the InChIKey of (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is XMZOQWHICFQDJR-DXPJPUQTSA-N. The full InChI is InChI=1S/C32H25F12NO3/c1-16-4-24(46)12-26-25-13-28(48-15-18-7-22(31(39,40)41)11-23(8-18)32(42,43)44)27(9-19(25)2-3-45(16)26)47-14-17-5-20(29(33,34)35)10-21(6-17)30(36,37)38/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1.
What are the key properties of (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 699.53 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11bS)-9,10-bis[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 155517180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).