1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone

C21H28FN3O4S — CID 124799755

IUPAC1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3cccc(F)c3)CC[C@H]12
InChIInChI=1S/C21H28FN3O4S/c1-16(26)25-14-9-21(20(27)23-10-2-3-11-23)8-13-24(12-7-19(21)25)30(28,29)18-6-4-5-17(22)15-18/h4-6,15,19H,2-3,7-14H2,1H3/t19-,21+/m0/s1
InChIKeyJDIYKWHXWIWVIU-PZJWPPBQSA-N
MW437.54 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone

1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone (PubChem CID 124799755) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
PubChem CID124799755
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC Name1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3cccc(F)c3)CC[C@H]12
InChIInChI=1S/C21H28FN3O4S/c1-16(26)25-14-9-21(20(27)23-10-2-3-11-23)8-13-24(12-7-19(21)25)30(28,29)18-6-4-5-17(22)15-18/h4-6,15,19H,2-3,7-14H2,1H3/t19-,21+/m0/s1
InChIKeyJDIYKWHXWIWVIU-PZJWPPBQSA-N
XLogP1.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]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

1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
CID 97440795
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135110155
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 98215004
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124802768
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24981880
[5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone
CID 50849054

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The IUPAC name of 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone (CID 124799755) is 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone is CC(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3cccc(F)c3)CC[C@H]12.
What is the InChIKey of 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The InChIKey is JDIYKWHXWIWVIU-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-16(26)25-14-9-21(20(27)23-10-2-3-11-23)8-13-24(12-7-19(21)25)30(28,29)18-6-4-5-17(22)15-18/h4-6,15,19H,2-3,7-14H2,1H3/t19-,21+/m0/s1.
What are the key properties of 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone is sourced from PubChem (CID 124799755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).