1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone

C19H27FN2O2 — CID 110143646

IUPAC1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone
SMILESC[C@@]12C[C@H](CN)N(C(=O)Cc3ccc(F)cc3)[C@@H]1CCCC[C@H]2O
InChIInChI=1S/C19H27FN2O2/c1-19-11-15(12-21)22(16(19)4-2-3-5-17(19)23)18(24)10-13-6-8-14(20)9-7-13/h6-9,15-17,23H,2-5,10-12,21H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeyOYXQOCXEBXTOHM-YWTNHNAXSA-N
MW334.44 g/mol
LogP2.24
Rot. Bonds3

About 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 110143646) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID110143646
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone
SMILESC[C@@]12C[C@H](CN)N(C(=O)Cc3ccc(F)cc3)[C@@H]1CCCC[C@H]2O
InChIInChI=1S/C19H27FN2O2/c1-19-11-15(12-21)22(16(19)4-2-3-5-17(19)23)18(24)10-13-6-8-14(20)9-7-13/h6-9,15-17,23H,2-5,10-12,21H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeyOYXQOCXEBXTOHM-YWTNHNAXSA-N
XLogP2.24
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone 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

2-(4-fluorophenyl)-1-(3-hydroxy-2,2-dimethylpiperidin-1-yl)ethanone
CID 115269211
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
2-(4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylpiperidin-1-yl)ethanone
CID 115269412
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[2-(4-fluorophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269472
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780328
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[(1R,5S)-8-[2-(4-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 100726274

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone (CID 110143646) is 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone is C[C@@]12C[C@H](CN)N(C(=O)Cc3ccc(F)cc3)[C@@H]1CCCC[C@H]2O.
What is the InChIKey of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is OYXQOCXEBXTOHM-YWTNHNAXSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-19-11-15(12-21)22(16(19)4-2-3-5-17(19)23)18(24)10-13-6-8-14(20)9-7-13/h6-9,15-17,23H,2-5,10-12,21H2,1H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 334.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110143646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).