2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C22H27ClFNO — CID 19793368

IUPAC2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCCN1CC2c3cccc(OC)c3CCC2C1Cc1cccc(F)c1.Cl
InChIInChI=1S/C22H26FNO.ClH/c1-3-24-14-20-17-8-5-9-22(25-2)19(17)11-10-18(20)21(24)13-15-6-4-7-16(23)12-15;/h4-9,12,18,20-21H,3,10-11,13-14H2,1-2H3;1H
InChIKeyZAKUSKOBMUGZRN-UHFFFAOYSA-N
MW375.92 g/mol
LogP4.85
Rot. Bonds4

About 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793368) has the molecular formula C22H27ClFNO and a molecular weight of 375.92 g/mol. Its IUPAC name is 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793368
Molecular FormulaC22H27ClFNO
Molecular Weight375.92 g/mol
Exact Mass375.18
IUPAC Name2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCCN1CC2c3cccc(OC)c3CCC2C1Cc1cccc(F)c1.Cl
InChIInChI=1S/C22H26FNO.ClH/c1-3-24-14-20-17-8-5-9-22(25-2)19(17)11-10-18(20)21(24)13-15-6-4-7-16(23)12-15;/h4-9,12,18,20-21H,3,10-11,13-14H2,1-2H3;1H
InChIKeyZAKUSKOBMUGZRN-UHFFFAOYSA-N
XLogP4.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793176
3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793338
(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54223220
3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793230
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
8-methoxy-1-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 135041499
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
N-ethyl-4-methoxy-2,3-dihydro-1H-inden-1-amine
CID 61383418
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 93239109
5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 70349932

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793368) is 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is CCN1CC2c3cccc(OC)c3CCC2C1Cc1cccc(F)c1.Cl.
What is the InChIKey of 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is ZAKUSKOBMUGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO.ClH/c1-3-24-14-20-17-8-5-9-22(25-2)19(17)11-10-18(20)21(24)13-15-6-4-7-16(23)12-15;/h4-9,12,18,20-21H,3,10-11,13-14H2,1-2H3;1H.
What are the key properties of 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).