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

C15H26N2O4S — CID 97473971

IUPAC1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(C(=O)CC3CCCC3)C[C@@H]2C1
InChIInChI=1S/C15H26N2O4S/c1-22(19,20)17-6-7-21-14-11-16(9-13(14)10-17)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14-/m1/s1
InChIKeyHACGULVJPJZYCH-ZIAGYGMSSA-N
MW330.45 g/mol
LogP0.69
Rot. Bonds3

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

1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone (PubChem CID 97473971) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
PubChem CID97473971
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(C(=O)CC3CCCC3)C[C@@H]2C1
InChIInChI=1S/C15H26N2O4S/c1-22(19,20)17-6-7-21-14-11-16(9-13(14)10-17)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14-/m1/s1
InChIKeyHACGULVJPJZYCH-ZIAGYGMSSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone 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,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 124782945
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone
CID 124783192
1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
CID 124783385
1-[(4aS,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155876931
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
3-cyclopentyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]propanamide
CID 56750918
2-cyclopentyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671365
1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116748724
1-[2-(chloromethyl)morpholin-4-yl]-2-cyclohexylethanone
CID 81210447
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131686854
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155845262

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone?
The IUPAC name of 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) is 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone is CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)CC3CCCC3)C[C@@H]2C1.
What is the InChIKey of 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone?
The InChIKey is HACGULVJPJZYCH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-22(19,20)17-6-7-21-14-11-16(9-13(14)10-17)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone?
1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone has a molecular weight of 330.45 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone is sourced from PubChem (CID 97473971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).