3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C23H29ClFNO3 — CID 19793176

IUPAC3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1cc(OC)c2c(c1OC)CCC1C2CN(C)C1Cc1cccc(F)c1.Cl
InChIInChI=1S/C23H28FNO3.ClH/c1-25-13-18-16(19(25)11-14-6-5-7-15(24)10-14)8-9-17-22(18)20(26-2)12-21(27-3)23(17)28-4;/h5-7,10,12,16,18-19H,8-9,11,13H2,1-4H3;1H
InChIKeyGIVDWKXTJGBTTC-UHFFFAOYSA-N
MW421.94 g/mol
LogP4.48
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793176) has the molecular formula C23H29ClFNO3 and a molecular weight of 421.94 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793176
Molecular FormulaC23H29ClFNO3
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1cc(OC)c2c(c1OC)CCC1C2CN(C)C1Cc1cccc(F)c1.Cl
InChIInChI=1S/C23H28FNO3.ClH/c1-25-13-18-16(19(25)11-14-6-5-7-15(24)10-14)8-9-17-22(18)20(26-2)12-21(27-3)23(17)28-4;/h5-7,10,12,16,18-19H,8-9,11,13H2,1-4H3;1H
InChIKeyGIVDWKXTJGBTTC-UHFFFAOYSA-N
XLogP4.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793176) is 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is COc1cc(OC)c2c(c1OC)CCC1C2CN(C)C1Cc1cccc(F)c1.Cl.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is GIVDWKXTJGBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3.ClH/c1-25-13-18-16(19(25)11-14-6-5-7-15(24)10-14)8-9-17-22(18)20(26-2)12-21(27-3)23(17)28-4;/h5-7,10,12,16,18-19H,8-9,11,13H2,1-4H3;1H.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 421.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).