3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride

C23H27ClFNO2 — CID 67913403

IUPAC3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride
SMILESCC1(N2CCC(c3ccccc3F)C2)CCCc2c1ccc1c2OCCO1.Cl
InChIInChI=1S/C23H26FNO2.ClH/c1-23(25-12-10-16(15-25)17-5-2-3-7-20(17)24)11-4-6-18-19(23)8-9-21-22(18)27-14-13-26-21;/h2-3,5,7-9,16H,4,6,10-15H2,1H3;1H
InChIKeyFVKBYDWBTNFFBN-UHFFFAOYSA-N
MW403.93 g/mol
LogP5.06
Rot. Bonds2

About 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride

3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride (PubChem CID 67913403) has the molecular formula C23H27ClFNO2 and a molecular weight of 403.93 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride
PubChem CID67913403
Molecular FormulaC23H27ClFNO2
Molecular Weight403.93 g/mol
Exact Mass403.17
IUPAC Name3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride
SMILESCC1(N2CCC(c3ccccc3F)C2)CCCc2c1ccc1c2OCCO1.Cl
InChIInChI=1S/C23H26FNO2.ClH/c1-23(25-12-10-16(15-25)17-5-2-3-7-20(17)24)11-4-6-18-19(23)8-9-21-22(18)27-14-13-26-21;/h2-3,5,7-9,16H,4,6,10-15H2,1H3;1H
InChIKeyFVKBYDWBTNFFBN-UHFFFAOYSA-N
XLogP5.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride?
The IUPAC name of 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride (CID 67913403) is 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride?
The canonical SMILES for 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride is CC1(N2CCC(c3ccccc3F)C2)CCCc2c1ccc1c2OCCO1.Cl.
What is the InChIKey of 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride?
The InChIKey is FVKBYDWBTNFFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2.ClH/c1-23(25-12-10-16(15-25)17-5-2-3-7-20(17)24)11-4-6-18-19(23)8-9-21-22(18)27-14-13-26-21;/h2-3,5,7-9,16H,4,6,10-15H2,1H3;1H.
What are the key properties of 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride?
3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(7-methyl-3,8,9,10-tetrahydro-2H-benzo[h][1,4]benzodioxin-7-yl)pyrrolidine;hydrochloride is sourced from PubChem (CID 67913403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).