(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one

C19H18BrFN2O — CID 156654020

IUPAC(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3C(=O)N12
InChIInChI=1S/C19H18BrFN2O/c1-12-9-22(10-13-5-3-2-4-6-13)11-18-14-8-17(21)16(20)7-15(14)19(24)23(12)18/h2-8,12,18H,9-11H2,1H3/t12-,18-/m1/s1
InChIKeyFRDUBMJEOWJUNH-KZULUSFZSA-N
MW389.27 g/mol
LogP3.99
Rot. Bonds2

About (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one

(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one (PubChem CID 156654020) has the molecular formula C19H18BrFN2O and a molecular weight of 389.27 g/mol. Its IUPAC name is (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one
PubChem CID156654020
Molecular FormulaC19H18BrFN2O
Molecular Weight389.27 g/mol
Exact Mass388.06
IUPAC Name(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3C(=O)N12
InChIInChI=1S/C19H18BrFN2O/c1-12-9-22(10-13-5-3-2-4-6-13)11-18-14-8-17(21)16(20)7-15(14)19(24)23(12)18/h2-8,12,18H,9-11H2,1H3/t12-,18-/m1/s1
InChIKeyFRDUBMJEOWJUNH-KZULUSFZSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943089
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
(4-Bromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323342
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979
3-Bromophenyl 4-[(4-fluorophenyl)methyl]piperazinyl ketone
CID 2970328
2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 14726024
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008

Frequently Asked Questions

What is the IUPAC name of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one (CID 156654020) is (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one is C[C@@H]1CN(Cc2ccccc2)C[C@@H]2c3cc(F)c(Br)cc3C(=O)N12.
What is the InChIKey of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one?
The InChIKey is FRDUBMJEOWJUNH-KZULUSFZSA-N. The full InChI is InChI=1S/C19H18BrFN2O/c1-12-9-22(10-13-5-3-2-4-6-13)11-18-14-8-17(21)16(20)7-15(14)19(24)23(12)18/h2-8,12,18H,9-11H2,1H3/t12-,18-/m1/s1.
What are the key properties of (4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one?
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one has a molecular weight of 389.27 g/mol, XLogP of 3.99, 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-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 156654020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).