1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

C19H28N2O3S — CID 110138000

IUPAC1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)C(C)C
InChIInChI=1S/C19H28N2O3S/c1-14(2)25(23,24)21-13-17(16-9-5-4-6-10-16)19-18(21)11-7-8-12-20(19)15(3)22/h4-6,9-10,14,17-19H,7-8,11-13H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyZLYYKNIZYAMVNW-FHWLQOOXSA-N
MW364.51 g/mol
LogP2.59
Rot. Bonds3

About 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (PubChem CID 110138000) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
PubChem CID110138000
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)C(C)C
InChIInChI=1S/C19H28N2O3S/c1-14(2)25(23,24)21-13-17(16-9-5-4-6-10-16)19-18(21)11-7-8-12-20(19)15(3)22/h4-6,9-10,14,17-19H,7-8,11-13H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyZLYYKNIZYAMVNW-FHWLQOOXSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone with MolForge

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Related Compounds

1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 92549341
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
(3R,3aS,9aR)-4-methyl-3-phenyl-1-pyridin-3-ylsulfonyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine
CID 92608253
1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92549451
N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
CID 110245846
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
CID 92586541
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
(2R)-2-cyclohexyl-2-[(3R,4S)-3-methyl-4-phenylpyrrolidin-1-yl]acetic acid
CID 147592244
(2R)-2-cyclohexyl-2-(3-methyl-4-phenylpyrrolidin-1-yl)acetic acid
CID 142021732

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (CID 110138000) is 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is CC(=O)N1CCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)C(C)C.
What is the InChIKey of 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The InChIKey is ZLYYKNIZYAMVNW-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14(2)25(23,24)21-13-17(16-9-5-4-6-10-16)19-18(21)11-7-8-12-20(19)15(3)22/h4-6,9-10,14,17-19H,7-8,11-13H2,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone has a molecular weight of 364.51 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is sourced from PubChem (CID 110138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).