N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

C19H24FN3O3 — CID 110136970

IUPACN-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C19H24FN3O3/c1-13(24)21-19-7-8-22(10-16(19)11-23(12-19)14(2)25)18(26)9-15-3-5-17(20)6-4-15/h3-6,16H,7-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1
InChIKeyHPMDWQNWDMGZFJ-VQIMIIECSA-N
MW361.42 g/mol
LogP0.95
Rot. Bonds3

About N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110136970) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110136970
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC NameN-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C19H24FN3O3/c1-13(24)21-19-7-8-22(10-16(19)11-23(12-19)14(2)25)18(26)9-15-3-5-17(20)6-4-15/h3-6,16H,7-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1
InChIKeyHPMDWQNWDMGZFJ-VQIMIIECSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(4-fluorophenyl)ethanone
CID 82038211
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
(5R,9R)-7-[2-(4-fluorophenyl)acetyl]-2,9-dimethyl-2,7-diazaspiro[4.4]nonan-1-one
CID 124819145

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110136970) is N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is HPMDWQNWDMGZFJ-VQIMIIECSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-13(24)21-19-7-8-22(10-16(19)11-23(12-19)14(2)25)18(26)9-15-3-5-17(20)6-4-15/h3-6,16H,7-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1.
What are the key properties of N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 361.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110136970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).