(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C20H22BrN — CID 70664399

IUPAC(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@@]12CCc3c(Br)cccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H22BrN/c1-20-11-10-17-16(8-5-9-19(17)21)18(20)13-22(14-20)12-15-6-3-2-4-7-15/h2-9,18H,10-14H2,1H3/t18-,20-/m0/s1
InChIKeyXYGVIYGQWGSSPE-ICSRJNTNSA-N
MW356.31 g/mol
LogP5.00
Rot. Bonds2

About (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 70664399) has the molecular formula C20H22BrN and a molecular weight of 356.31 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID70664399
Molecular FormulaC20H22BrN
Molecular Weight356.31 g/mol
Exact Mass355.09
IUPAC Name(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@@]12CCc3c(Br)cccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H22BrN/c1-20-11-10-17-16(8-5-9-19(17)21)18(20)13-22(14-20)12-15-6-3-2-4-7-15/h2-9,18H,10-14H2,1H3/t18-,20-/m0/s1
InChIKeyXYGVIYGQWGSSPE-ICSRJNTNSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole with MolForge

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Related Compounds

(3aR,9bS)-3-Allyl-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10424408
(3aR,9bS)-9-Bromo-3-(3-methyl-but-2-enyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 9973280
(3aR,9bS)-9-Bromo-3-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10061422
(3aR,9bS)-9-Bromo-3-butyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10086570
(3aR,9bS)-9-Bromo-3-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10423762
(3aR,9bS)-9-Bromo-3-but-3-enyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10425232
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 15657404
2-Benzyl-4-bromo-2,3-dihydro-1H-isoindole
CID 52988158
2-Benzyl-4-bromo-7-fluoroisoindoline
CID 57431196
2-Benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
CID 146447982
4-Bromo-2-[3-(3-fluorophenyl)propyl]-1,3-dihydroisoindole
CID 150527548

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 70664399) is (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C[C@@]12CCc3c(Br)cccc3[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is XYGVIYGQWGSSPE-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22BrN/c1-20-11-10-17-16(8-5-9-19(17)21)18(20)13-22(14-20)12-15-6-3-2-4-7-15/h2-9,18H,10-14H2,1H3/t18-,20-/m0/s1.
What are the key properties of (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 356.31 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-benzyl-6-bromo-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 70664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).