(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

C18H24F4N2O5S — CID 127022559

IUPAC(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
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-8-9-22-16-12-18(7-6-14(16)11-19)10-13-2-4-15(17)5-3-13;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyRTNUAGACAXONKI-VNYZMKMESA-N
MW456.46 g/mol
LogP1.94
Rot. Bonds3

About (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

(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 (PubChem CID 127022559) has the molecular formula C18H24F4N2O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022559
Molecular FormulaC18H24F4N2O5S
Molecular Weight456.46 g/mol
Exact Mass456.13
IUPAC Name(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
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-8-9-22-16-12-18(7-6-14(16)11-19)10-13-2-4-15(17)5-3-13;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyRTNUAGACAXONKI-VNYZMKMESA-N
XLogP1.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746583
(5aS,9aS)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 125249774
(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
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RTNUAGACAXONKI-VNYZMKMESA-N. The full InChI is InChI=1S/C16H23FN2O3S.C2HF3O2/c1-23(20,21)19-8-9-22-16-12-18(7-6-14(16)11-19)10-13-2-4-15(17)5-3-13;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 456.46 g/mol, XLogP of 1.94, 3 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)methyl]-4-methylsulfonyl-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 127022559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).