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

C20H22ClN — CID 46894116

IUPAC(3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@@]12CCc3c(Cl)cccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H22ClN/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
InChIKeyGTJZGTOGKQQXPA-ICSRJNTNSA-N
MW311.86 g/mol
LogP4.89
Rot. Bonds2

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

(3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 46894116) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID46894116
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name(3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@@]12CCc3c(Cl)cccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H22ClN/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
InChIKeyGTJZGTOGKQQXPA-ICSRJNTNSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 46894116) is (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C[C@@]12CCc3c(Cl)cccc3[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is GTJZGTOGKQQXPA-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22ClN/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-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aR,9bS)-2-benzyl-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 311.86 g/mol, XLogP of 4.89, 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-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 46894116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).