(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C28H29F2NO3 — CID 155552208

IUPAC(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cccc(F)c4)c(OCc4cccc(F)c4)cc3CCN12
InChIInChI=1S/C28H29F2NO3/c1-18-10-24(32)14-26-25-15-28(34-17-20-5-3-7-23(30)12-20)27(13-21(25)8-9-31(18)26)33-16-19-4-2-6-22(29)11-19/h2-7,11-13,15,18,24,26,32H,8-10,14,16-17H2,1H3/t18-,24+,26+/m1/s1
InChIKeyDJFZVENKTVXYHJ-VAQLEPBLSA-N
MW465.54 g/mol
LogP5.57
Rot. Bonds6

About (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 155552208) has the molecular formula C28H29F2NO3 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID155552208
Molecular FormulaC28H29F2NO3
Molecular Weight465.54 g/mol
Exact Mass465.21
IUPAC Name(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cccc(F)c4)c(OCc4cccc(F)c4)cc3CCN12
InChIInChI=1S/C28H29F2NO3/c1-18-10-24(32)14-26-25-15-28(34-17-20-5-3-7-23(30)12-20)27(13-21(25)8-9-31(18)26)33-16-19-4-2-6-22(29)11-19/h2-7,11-13,15,18,24,26,32H,8-10,14,16-17H2,1H3/t18-,24+,26+/m1/s1
InChIKeyDJFZVENKTVXYHJ-VAQLEPBLSA-N
XLogP5.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

(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
(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
(4R,11bS)-9,10-bis[(3,5-difluorophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155566996
(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668
(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
(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
(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
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
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4664804

Frequently Asked Questions

What is the IUPAC name of (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (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) is (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is C[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cccc(F)c4)c(OCc4cccc(F)c4)cc3CCN12.
What is the InChIKey of (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is DJFZVENKTVXYHJ-VAQLEPBLSA-N. The full InChI is InChI=1S/C28H29F2NO3/c1-18-10-24(32)14-26-25-15-28(34-17-20-5-3-7-23(30)12-20)27(13-21(25)8-9-31(18)26)33-16-19-4-2-6-22(29)11-19/h2-7,11-13,15,18,24,26,32H,8-10,14,16-17H2,1H3/t18-,24+,26+/m1/s1.
What are the key properties of (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 465.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,11bS)-9,10-bis[(3-fluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 155552208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).