(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C20H21Cl2N — CID 70665189

IUPAC(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@]12CCc3c(ccc(Cl)c3Cl)[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H21Cl2N/c1-20-10-9-16-15(7-8-18(21)19(16)22)17(20)12-23(13-20)11-14-5-3-2-4-6-14/h2-8,17H,9-13H2,1H3/t17-,20+/m0/s1
InChIKeySJOPIBJDHMFCLA-FXAWDEMLSA-N
MW346.30 g/mol
LogP5.55
Rot. Bonds2

About (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 70665189) has the molecular formula C20H21Cl2N and a molecular weight of 346.30 g/mol. Its IUPAC name is (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID70665189
Molecular FormulaC20H21Cl2N
Molecular Weight346.30 g/mol
Exact Mass345.11
IUPAC Name(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@]12CCc3c(ccc(Cl)c3Cl)[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H21Cl2N/c1-20-10-9-16-15(7-8-18(21)19(16)22)17(20)12-23(13-20)11-14-5-3-2-4-6-14/h2-8,17H,9-13H2,1H3/t17-,20+/m0/s1
InChIKeySJOPIBJDHMFCLA-FXAWDEMLSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole with MolForge

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Related Compounds

2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136019
(3aR,9bR)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136020
(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664536
2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664657
6-benzyl-4a-methyl-2,3,4,5,7,7a-hexahydropyrano[2,3-c]pyrrole
CID 69173638
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
CID 163552779
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
2-(1-benzyl-4,4-dimethylpyrrolidin-3-yl)ethanamine
CID 70113914
(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
CID 125489448
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 70665189) is (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C[C@]12CCc3c(ccc(Cl)c3Cl)[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is SJOPIBJDHMFCLA-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H21Cl2N/c1-20-10-9-16-15(7-8-18(21)19(16)22)17(20)12-23(13-20)11-14-5-3-2-4-6-14/h2-8,17H,9-13H2,1H3/t17-,20+/m0/s1.
What are the key properties of (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 346.30 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 70665189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).