(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

C17H22F4N2O5S — CID 127021546

IUPAC(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
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-8-9-21-15-11-18(7-6-12(15)10-17)22(19,20)14-4-2-13(16)3-5-14;3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;(H,6,7)/t12-,15-;/m1./s1
InChIKeyOCBUSZCNVVMTMP-XRZFDKQNSA-N
MW442.43 g/mol
LogP1.80
Rot. Bonds2

About (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

(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 (PubChem CID 127021546) has the molecular formula C17H22F4N2O5S and a molecular weight of 442.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021546
Molecular FormulaC17H22F4N2O5S
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name(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
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-8-9-21-15-11-18(7-6-12(15)10-17)22(19,20)14-4-2-13(16)3-5-14;3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;(H,6,7)/t12-,15-;/m1./s1
InChIKeyOCBUSZCNVVMTMP-XRZFDKQNSA-N
XLogP1.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5aR,9aS)-8-(benzenesulfonyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511301
(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511302
(5aR,9aS)-8-(2-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511310
1-[(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511592
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 125230117
(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
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
(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
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021634
(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
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is OCBUSZCNVVMTMP-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H21FN2O3S.C2HF3O2/c1-17-8-9-21-15-11-18(7-6-12(15)10-17)22(19,20)14-4-2-13(16)3-5-14;3-2(4,5)1(6)7/h2-5,12,15H,6-11H2,1H3;(H,6,7)/t12-,15-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 442.43 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).