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

C17H24F3N3O6S — CID 171694090

IUPAC(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14;3-2(4,5)1(6)7/h2-4,9,13,15H,5-8,10-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyLOGCOSNQIUGRTH-NQQJLSKUSA-N
MW455.46 g/mol
LogP0.68
Rot. Bonds5

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

(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 171694090) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID171694090
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Name(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14;3-2(4,5)1(6)7/h2-4,9,13,15H,5-8,10-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyLOGCOSNQIUGRTH-NQQJLSKUSA-N
XLogP0.68
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 127022522
(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171694037
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
N-(2-methoxyethyl)-8-methyl-7-pyridin-3-ylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862396
(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 171694472
3-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]sulfonylpyridine
CID 70716561
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863845
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
3-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]sulfonylpyridine
CID 45226112
9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
CID 155799535

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 171694090) is (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is COCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is LOGCOSNQIUGRTH-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H23N3O4S.C2HF3O2/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14;3-2(4,5)1(6)7/h2-4,9,13,15H,5-8,10-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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 455.46 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-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 171694090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).