1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

C23H26F2N2O2 — CID 155984729

IUPAC1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1
InChIInChI=1S/C23H26F2N2O2/c1-29-15-23(28)26-10-9-22-20(14-26)19(18-8-7-17(24)11-21(18)25)13-27(22)12-16-5-3-2-4-6-16/h2-8,11,19-20,22H,9-10,12-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyHQQBXDYZTJLLMZ-KCZVDYSFSA-N
MW400.47 g/mol
LogP3.43
Rot. Bonds5

About 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 155984729) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID155984729
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1
InChIInChI=1S/C23H26F2N2O2/c1-29-15-23(28)26-10-9-22-20(14-26)19(18-8-7-17(24)11-21(18)25)13-27(22)12-16-5-3-2-4-6-16/h2-8,11,19-20,22H,9-10,12-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyHQQBXDYZTJLLMZ-KCZVDYSFSA-N
XLogP3.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984734
1-[(3S,3aS,7aR)-3-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984736
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110088994
1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984746
1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
CID 129455858
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-aminoethanone
CID 110091740
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 95200233
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 56743313
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 155984729) is 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1.
What is the InChIKey of 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is HQQBXDYZTJLLMZ-KCZVDYSFSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-29-15-23(28)26-10-9-22-20(14-26)19(18-8-7-17(24)11-21(18)25)13-27(22)12-16-5-3-2-4-6-16/h2-8,11,19-20,22H,9-10,12-15H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 400.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 155984729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).