(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

C16H21F3N2O5S — CID 127022436

IUPAC(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14H,7-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyWDTPWZVXIFCUTJ-DSHXVJGRSA-N
MW410.41 g/mol
LogP1.27
Rot. Bonds2

About (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid

(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 127022436) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID127022436
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3S.C2HF3O2/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14H,7-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyWDTPWZVXIFCUTJ-DSHXVJGRSA-N
XLogP1.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420152
1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420284
(5aR,9aS)-8-(benzenesulfonyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021389
(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021546
(5aR,9aS)-8-(2-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021547
(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420211
(5aR,8aR)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124779430
(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155830288
10-(4-Fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155836402
10-(Benzenesulfonyl)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155840796
10-(3-Fluorophenyl)sulfonyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155842435
(4R,5S)-10-(benzenesulfonyl)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155849445

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 127022436) is (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is CN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WDTPWZVXIFCUTJ-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H20N2O3S.C2HF3O2/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14H,7-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 410.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).