(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H21FN2O3S — CID 97420236

IUPAC(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C15H21FN2O3S/c1-22(19,20)18-6-7-21-15-11-17(9-13(15)10-18)8-12-2-4-14(16)5-3-12/h2-5,13,15H,6-11H2,1H3/t13-,15-/m1/s1
InChIKeyKCHIPMZFBWIFMC-UKRRQHHQSA-N
MW328.41 g/mol
LogP0.92
Rot. Bonds3

About (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420236) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420236
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C15H21FN2O3S/c1-22(19,20)18-6-7-21-15-11-17(9-13(15)10-18)8-12-2-4-14(16)5-3-12/h2-5,13,15H,6-11H2,1H3/t13-,15-/m1/s1
InChIKeyKCHIPMZFBWIFMC-UKRRQHHQSA-N
XLogP0.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Related Compounds

1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511561
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743606
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420204
(5aS,8aR)-1-[(3-fluoro-5-methylphenyl)methyl]-7-(3-methylbutyl)-3,4,5a,6,8,8a-hexahydropyrrolo[3,4-f][1,4,5]oxathiazepine 2,2-dioxide
CID 137954210
[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl] trifluoromethanesulfonate
CID 58395797
1-(4-Fluorobenzyl)pyrrolidin-3-yl methanesulphonate
CID 86605149
[(3S,4S)-1-benzyl-4-fluoropyrrolidin-3-yl] methanesulfonate
CID 87670328
4-(3-Fluorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74234755
(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373137
(6R)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373138
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420157

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420236) is (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is KCHIPMZFBWIFMC-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-22(19,20)18-6-7-21-15-11-17(9-13(15)10-18)8-12-2-4-14(16)5-3-12/h2-5,13,15H,6-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 328.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).