(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole

C19H20BrFN2 — CID 146271510

IUPAC(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3CN12
InChIInChI=1S/C19H20BrFN2/c1-13-9-22(10-14-5-3-2-4-6-14)12-19-16-8-18(21)17(20)7-15(16)11-23(13)19/h2-8,13,19H,9-12H2,1H3/t13-,19-/m1/s1
InChIKeyQRYOPTXTPMQHER-BFUOFWGJSA-N
MW375.29 g/mol
LogP4.35
Rot. Bonds2

About (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole

(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole (PubChem CID 146271510) has the molecular formula C19H20BrFN2 and a molecular weight of 375.29 g/mol. Its IUPAC name is (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole.

Molecular Properties

Compound Name(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
PubChem CID146271510
Molecular FormulaC19H20BrFN2
Molecular Weight375.29 g/mol
Exact Mass374.08
IUPAC Name(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3CN12
InChIInChI=1S/C19H20BrFN2/c1-13-9-22(10-14-5-3-2-4-6-14)12-19-16-8-18(21)17(20)7-15(16)11-23(13)19/h2-8,13,19H,9-12H2,1H3/t13-,19-/m1/s1
InChIKeyQRYOPTXTPMQHER-BFUOFWGJSA-N
XLogP4.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[6-Bromo-3-(4-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10525999
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CID 118119342
(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
CID 122197507
rel-(3R,4S)-1-(2-Bromo-6-fluorobenzyl)-N,N-dimethyl-4-phenylpyrrolidin-3-amine
CID 137646599
1-(2-bromo-9H-fluoren-9-yl)-4-ethylpiperazine
CID 118119442
(R)-5-Bromo-1-methyl-2-tritylisoindoline
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Piperazine, 1-(4-bromobenzhydryl)-4-methyl-
CID 154204746
(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 123132221
(3R,4S)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 123132224
1-(3-Bromo-4-fluorobenzyl)-4-cinnamylpiperazine
CID 1069664
1-[(3-Bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 1350316
1-[(4-Bromophenyl)methyl]-2-(4-fluorophenyl)pyrrolidine
CID 20895911

Frequently Asked Questions

What is the IUPAC name of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole?
The IUPAC name of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole (CID 146271510) is (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole.
What is the SMILES notation for (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole?
The canonical SMILES for (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole is C[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3CN12.
What is the InChIKey of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole?
The InChIKey is QRYOPTXTPMQHER-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H20BrFN2/c1-13-9-22(10-14-5-3-2-4-6-14)12-19-16-8-18(21)17(20)7-15(16)11-23(13)19/h2-8,13,19H,9-12H2,1H3/t13-,19-/m1/s1.
What are the key properties of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole?
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole has a molecular weight of 375.29 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole is sourced from PubChem (CID 146271510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).