(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

C28H27F4NO3 — CID 155527662

IUPAC(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
SMILESC[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12
InChIInChI=1S/C28H27F4NO3/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/h5-11,13,16,24,26,34H,2-4,12,14-15H2,1H3/t16-,24+,26+/m1/s1
InChIKeyYRYQUQNKVZULEF-GCNYQIMJSA-N
MW501.52 g/mol
LogP5.84
Rot. Bonds6

About (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

(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 (PubChem CID 155527662) has the molecular formula C28H27F4NO3 and a molecular weight of 501.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155527662
Molecular FormulaC28H27F4NO3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name(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
SMILESC[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12
InChIInChI=1S/C28H27F4NO3/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/h5-11,13,16,24,26,34H,2-4,12,14-15H2,1H3/t16-,24+,26+/m1/s1
InChIKeyYRYQUQNKVZULEF-GCNYQIMJSA-N
XLogP5.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 155517180
(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
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
(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
18-[(3,5-difluorophenyl)methoxy]-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene;nonadecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117-nonapentacontayne
CID 159822779
9-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648713
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](O)C[C@H]2c3cc(OCc4cc(F)cc(F)c4)c(OCc4cc(F)cc(F)c4)cc3CCN12.
What is the InChIKey of (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?
The InChIKey is YRYQUQNKVZULEF-GCNYQIMJSA-N. The full InChI is InChI=1S/C28H27F4NO3/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/h5-11,13,16,24,26,34H,2-4,12,14-15H2,1H3/t16-,24+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.52 g/mol, XLogP of 5.84, 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[(3,5-difluorophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 155527662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).