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

C28H27Br2NO3 — CID 155542827

IUPAC(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C28H27Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,26H,10-12,14,16-17H2,1H3/t18-,26+/m1/s1
InChIKeyVYPBYIBWAYOMME-DWXRJYCRSA-N
MW585.34 g/mol
LogP7.02
Rot. Bonds6

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

(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (PubChem CID 155542827) has the molecular formula C28H27Br2NO3 and a molecular weight of 585.34 g/mol. Its IUPAC name is (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
PubChem CID155542827
Molecular FormulaC28H27Br2NO3
Molecular Weight585.34 g/mol
Exact Mass583.04
IUPAC Name(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILESC[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C28H27Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,26H,10-12,14,16-17H2,1H3/t18-,26+/m1/s1
InChIKeyVYPBYIBWAYOMME-DWXRJYCRSA-N
XLogP7.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.34
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,11bS)-9,10-bis[(4-bromophenyl)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[(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-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]-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
[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
CID 159900866
(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
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
CID 160965577
CID 160965577
(6S,11bR)-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 125486895
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028

Frequently Asked Questions

What is the IUPAC name of (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The IUPAC name of (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one (CID 155542827) is (4R,11bS)-9,10-bis[(4-bromophenyl)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[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The canonical SMILES for (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is C[C@@H]1CC(=O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12.
What is the InChIKey of (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
The InChIKey is VYPBYIBWAYOMME-DWXRJYCRSA-N. The full InChI is InChI=1S/C28H27Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,26H,10-12,14,16-17H2,1H3/t18-,26+/m1/s1.
What are the key properties of (4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one?
(4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one has a molecular weight of 585.34 g/mol, XLogP of 7.02, 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[(4-bromophenyl)methoxy]-4-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 155542827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).