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

C21H24ClN — CID 46909230

IUPAC(3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@H]1Cc2c(Cl)cccc2[C@@H]2CN(Cc3ccccc3)C[C@]12C
InChIInChI=1S/C21H24ClN/c1-15-11-18-17(9-6-10-20(18)22)19-13-23(14-21(15,19)2)12-16-7-4-3-5-8-16/h3-10,15,19H,11-14H2,1-2H3/t15-,19-,21+/m0/s1
InChIKeyRNZVGMSHVBJLQP-PAXLWEDBSA-N
MW325.88 g/mol
LogP5.14
Rot. Bonds2

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

(3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 46909230) has the molecular formula C21H24ClN and a molecular weight of 325.88 g/mol. Its IUPAC name is (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID46909230
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC Name(3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@H]1Cc2c(Cl)cccc2[C@@H]2CN(Cc3ccccc3)C[C@]12C
InChIInChI=1S/C21H24ClN/c1-15-11-18-17(9-6-10-20(18)22)19-13-23(14-21(15,19)2)12-16-7-4-3-5-8-16/h3-10,15,19H,11-14H2,1-2H3/t15-,19-,21+/m0/s1
InChIKeyRNZVGMSHVBJLQP-PAXLWEDBSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(6S,10bR)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903116
Mcn 5707
CID 126059
1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
CID 54583823
6-(2-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13646500
(6S,10bR)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903126
(6R,10bS)-6-(2-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54581794
(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54584724
Losindole
CID 3045392
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54585657
Losindol
CID 70609497
(E)-3-(2-chlorophenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 12912969

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 46909230) is (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C[C@H]1Cc2c(Cl)cccc2[C@@H]2CN(Cc3ccccc3)C[C@]12C.
What is the InChIKey of (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is RNZVGMSHVBJLQP-PAXLWEDBSA-N. The full InChI is InChI=1S/C21H24ClN/c1-15-11-18-17(9-6-10-20(18)22)19-13-23(14-21(15,19)2)12-16-7-4-3-5-8-16/h3-10,15,19H,11-14H2,1-2H3/t15-,19-,21+/m0/s1.
What are the key properties of (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 325.88 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-2-benzyl-6-chloro-3a,4-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 46909230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).