3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C27H36FN3O — CID 122460105

IUPAC3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCC4NCCCC43)ccc21
InChIInChI=1S/C27H36FN3O/c1-30(2)15-4-13-27(22-7-9-23(28)10-8-22)24-11-6-20(17-21(24)19-32-27)18-31-16-12-25-26(31)5-3-14-29-25/h6-11,17,25-26,29H,3-5,12-16,18-19H2,1-2H3
InChIKeyAQLLZDNSRWINMA-UHFFFAOYSA-N
MW437.60 g/mol
LogP4.27
Rot. Bonds7

About 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122460105) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID122460105
Molecular FormulaC27H36FN3O
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCC4NCCCC43)ccc21
InChIInChI=1S/C27H36FN3O/c1-30(2)15-4-13-27(22-7-9-23(28)10-8-22)24-11-6-20(17-21(24)19-32-27)18-31-16-12-25-26(31)5-3-14-29-25/h6-11,17,25-26,29H,3-5,12-16,18-19H2,1-2H3
InChIKeyAQLLZDNSRWINMA-UHFFFAOYSA-N
XLogP4.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122460105) is 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCC4NCCCC43)ccc21.
What is the InChIKey of 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is AQLLZDNSRWINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O/c1-30(2)15-4-13-27(22-7-9-23(28)10-8-22)24-11-6-20(17-21(24)19-32-27)18-31-16-12-25-26(31)5-3-14-29-25/h6-11,17,25-26,29H,3-5,12-16,18-19H2,1-2H3.
What are the key properties of 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 437.60 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylmethyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).