2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

C21H32FN3O2 — CID 110241873

IUPAC2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C21H32FN3O2/c1-15(14-27-2)24-20(26)13-25-12-18(16-7-6-8-17(22)11-16)21-19(25)9-4-3-5-10-23-21/h6-8,11,15,18-19,21,23H,3-5,9-10,12-14H2,1-2H3,(H,24,26)/t15?,18-,19+,21-/m0/s1
InChIKeyDFUXQPJSDNNILB-PCNOZBDPSA-N
MW377.50 g/mol
LogP2.28
Rot. Bonds6

About 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 110241873) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID110241873
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C21H32FN3O2/c1-15(14-27-2)24-20(26)13-25-12-18(16-7-6-8-17(22)11-16)21-19(25)9-4-3-5-10-23-21/h6-8,11,15,18-19,21,23H,3-5,9-10,12-14H2,1-2H3,(H,24,26)/t15?,18-,19+,21-/m0/s1
InChIKeyDFUXQPJSDNNILB-PCNOZBDPSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide 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-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone
CID 92568940
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-cyclohexylmethanone
CID 92568921
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 92601541
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-(3-methoxyphenyl)methanone
CID 92599599
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562782
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one
CID 110241869
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 92568923
(4S)-4-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 92607786
(2S)-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]piperidine-2-carboxamide
CID 97235197
3-(3-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 51725488
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136071
N-[(1R)-1-(3-fluorophenyl)ethyl]azepane-2-carboxamide
CID 81365964

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (CID 110241873) is 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21.
What is the InChIKey of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is DFUXQPJSDNNILB-PCNOZBDPSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-15(14-27-2)24-20(26)13-25-12-18(16-7-6-8-17(22)11-16)21-19(25)9-4-3-5-10-23-21/h6-8,11,15,18-19,21,23H,3-5,9-10,12-14H2,1-2H3,(H,24,26)/t15?,18-,19+,21-/m0/s1.
What are the key properties of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?
2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 377.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 110241873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).