(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O7S — CID 155836212

IUPAC(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.2C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;2*3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;2*(H,6,7)/t12-,13-;;/m1../s1
InChIKeyCZGWFXITYWMZJP-SNFSYSBXSA-N
MW556.48 g/mol
LogP1.42
Rot. Bonds3

About (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836212) has the molecular formula C18H26F6N4O7S and a molecular weight of 556.48 g/mol. Its IUPAC name is (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836212
Molecular FormulaC18H26F6N4O7S
Molecular Weight556.48 g/mol
Exact Mass556.14
IUPAC Name(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.2C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;2*3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;2*(H,6,7)/t12-,13-;;/m1../s1
InChIKeyCZGWFXITYWMZJP-SNFSYSBXSA-N
XLogP1.42
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155836212) is (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is CCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CZGWFXITYWMZJP-SNFSYSBXSA-N. The full InChI is InChI=1S/C14H24N4O3S.2C2HF3O2/c1-3-17-6-7-21-13-9-18(5-4-12(13)8-17)22(19,20)14-10-16(2)11-15-14;2*3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;2*(H,6,7)/t12-,13-;;/m1../s1.
What are the key properties of (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.48 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).