1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone

C16H28N2O4S — CID 124782945

IUPAC1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CN(CC3CCCC3)CCO[C@H]2C1
InChIInChI=1S/C16H28N2O4S/c1-23(20,21)12-16(19)18-10-14-9-17(6-7-22-15(14)11-18)8-13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyKVZXBPXWRMNHAF-CABCVRRESA-N
MW344.48 g/mol
LogP0.38
Rot. Bonds4

About 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone

1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone (PubChem CID 124782945) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
PubChem CID124782945
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CN(CC3CCCC3)CCO[C@H]2C1
InChIInChI=1S/C16H28N2O4S/c1-23(20,21)12-16(19)18-10-14-9-17(6-7-22-15(14)11-18)8-13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyKVZXBPXWRMNHAF-CABCVRRESA-N
XLogP0.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone with MolForge

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Related Compounds

1-[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 124788316
1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 97473971
1-[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 97420456
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
CID 97486949
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 127022437
1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
CID 155877701
[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893675
(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine
CID 125201705
1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
CID 131696958
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylindol-2-yl)methanone
CID 131691496
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,5-difluoro-4-pyridinyl)methanone
CID 131691576
1-(cyclopentylmethyl)-3-methylsulfonylpyrrolidine
CID 121183164

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone (CID 124782945) is 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1C[C@H]2CN(CC3CCCC3)CCO[C@H]2C1.
What is the InChIKey of 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone?
The InChIKey is KVZXBPXWRMNHAF-CABCVRRESA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-23(20,21)12-16(19)18-10-14-9-17(6-7-22-15(14)11-18)8-13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone?
1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone has a molecular weight of 344.48 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 124782945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).