(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C21H24ClN — CID 46909324

IUPAC(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESCc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C21H24ClN/c1-15-8-9-17-18(20(15)22)10-11-21(2)14-23(13-19(17)21)12-16-6-4-3-5-7-16/h3-9,19H,10-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyQBBNELRUOMIUDY-FPOVZHCZSA-N
MW325.88 g/mol
LogP5.20
Rot. Bonds2

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

(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 46909324) has the molecular formula C21H24ClN and a molecular weight of 325.88 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID46909324
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC Name(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESCc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C21H24ClN/c1-15-8-9-17-18(20(15)22)10-11-21(2)14-23(13-19(17)21)12-16-6-4-3-5-7-16/h3-9,19H,10-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyQBBNELRUOMIUDY-FPOVZHCZSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9838350
Isoindoline derivative 3
CID 118282967
(6S,10bR)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903126
Losindole
CID 3045392
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
US10207991, Ex. Cpd. No. 18
CID 118282959
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
CID 129155673
Losindol
CID 70609497
(E)-N-[(4-chloronaphthalen-1-yl)methyl]-N-methyl-3-phenylprop-2-en-1-amine
CID 12912972
(6S,10bR)-10-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282066
(6S,10bS)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587672
5-(2-chloro-3-phenylphenyl)-2,3-dihydro-1H-isoindole
CID 178305184

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 46909324) is (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is Cc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is QBBNELRUOMIUDY-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24ClN/c1-15-8-9-17-18(20(15)22)10-11-21(2)14-23(13-19(17)21)12-16-6-4-3-5-7-16/h3-9,19H,10-14H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aR,9bS)-2-benzyl-6-chloro-3a,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 325.88 g/mol, XLogP of 5.20, 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,7-dimethyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 46909324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).