1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C30H31FN2O3 — CID 18382423

IUPAC1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCc1cccc2c1OCCO2)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C30H31FN2O3/c1-33(15-3-6-23-5-2-7-28-29(23)35-18-17-34-28)16-4-14-30(25-9-11-26(31)12-10-25)27-13-8-22(20-32)19-24(27)21-36-30/h2,5,7-13,19H,3-4,6,14-18,21H2,1H3
InChIKeyLBNUGFKGGRCYSN-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.59
Rot. Bonds9

About 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 18382423) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID18382423
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCc1cccc2c1OCCO2)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C30H31FN2O3/c1-33(15-3-6-23-5-2-7-28-29(23)35-18-17-34-28)16-4-14-30(25-9-11-26(31)12-10-25)27-13-8-22(20-32)19-24(27)21-36-30/h2,5,7-13,19H,3-4,6,14-18,21H2,1H3
InChIKeyLBNUGFKGGRCYSN-UHFFFAOYSA-N
XLogP5.59
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 18382423) is 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(CCCc1cccc2c1OCCO2)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is LBNUGFKGGRCYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-33(15-3-6-23-5-2-7-28-29(23)35-18-17-34-28)16-4-14-30(25-9-11-26(31)12-10-25)27-13-8-22(20-32)19-24(27)21-36-30/h2,5,7-13,19H,3-4,6,14-18,21H2,1H3.
What are the key properties of 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 486.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 18382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).