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

C28H25F4NO3 — CID 155566996

IUPAC(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12
InChIInChI=1S/C28H25F4NO3/c1-16-4-24(34)12-26-25-13-28(36-15-18-7-22(31)11-23(32)8-18)27(9-19(25)2-3-33(16)26)35-14-17-5-20(29)10-21(30)6-17/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1
InChIKeyZBXDSJORAQLQHB-DXPJPUQTSA-N
MW499.50 g/mol
LogP6.05
Rot. Bonds6

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

(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 155566996) has the molecular formula C28H25F4NO3 and a molecular weight of 499.50 g/mol. Its IUPAC name is (4R,11bS)-9,10-bis[(3,5-difluorophenyl)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-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID155566996
Molecular FormulaC28H25F4NO3
Molecular Weight499.50 g/mol
Exact Mass499.18
IUPAC Name(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12
InChIInChI=1S/C28H25F4NO3/c1-16-4-24(34)12-26-25-13-28(36-15-18-7-22(31)11-23(32)8-18)27(9-19(25)2-3-33(16)26)35-14-17-5-20(29)10-21(30)6-17/h5-11,13,16,26H,2-4,12,14-15H2,1H3/t16-,26+/m1/s1
InChIKeyZBXDSJORAQLQHB-DXPJPUQTSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155542827
(4R,11bS)-9,10-bis[(4-tert-butylphenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155560607
(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
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(3-methoxyphenyl)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 131978790
12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)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 131978481
6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978798
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(4-methylsulfonylphenyl)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 131978628
(6S,11bR)-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 125486895

Frequently Asked Questions

What is the IUPAC name of (4R,11bS)-9,10-bis[(3,5-difluorophenyl)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-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 155566996) is (4R,11bS)-9,10-bis[(3,5-difluorophenyl)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-difluorophenyl)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-difluorophenyl)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(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12.
What is the InChIKey of (4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is ZBXDSJORAQLQHB-DXPJPUQTSA-N. The full InChI is InChI=1S/C28H25F4NO3/c1-16-4-24(34)12-26-25-13-28(36-15-18-7-22(31)11-23(32)8-18)27(9-19(25)2-3-33(16)26)35-14-17-5-20(29)10-21(30)6-17/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-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 499.50 g/mol, XLogP of 6.05, 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-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 155566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).