[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone

C18H26FN3O — CID 124808474

IUPAC[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
SMILESCN(C)CCN1CC[C@@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C18H26FN3O/c1-20(2)9-10-21-8-7-14-12-22(13-15(14)11-21)18(23)16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyRDAPMXKZSHJJQP-CABCVRRESA-N
MW319.42 g/mol
LogP1.78
Rot. Bonds4

About [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone

[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone (PubChem CID 124808474) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
PubChem CID124808474
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
SMILESCN(C)CCN1CC[C@@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C18H26FN3O/c1-20(2)9-10-21-8-7-14-12-22(13-15(14)11-21)18(23)16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyRDAPMXKZSHJJQP-CABCVRRESA-N
XLogP1.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
CID 62619210
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392310
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone (CID 124808474) is [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone is CN(C)CCN1CC[C@@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is RDAPMXKZSHJJQP-CABCVRRESA-N. The full InChI is InChI=1S/C18H26FN3O/c1-20(2)9-10-21-8-7-14-12-22(13-15(14)11-21)18(23)16-5-3-4-6-17(16)19/h3-6,14-15H,7-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone?
[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 319.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 124808474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).