[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C18H24F3N3O6S — CID 155842473

IUPAC[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O4S.C2HF3O2/c1-12-4-3-5-14(17-12)16(20)18-7-6-13-10-19(24(2,21)22)8-9-23-15(13)11-18;3-2(4,5)1(6)7/h3-5,13,15H,6-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyPSJWQYUCMPYSGV-SWYZXDRTSA-N
MW467.47 g/mol
LogP1.15
Rot. Bonds2

About [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155842473) has the molecular formula C18H24F3N3O6S and a molecular weight of 467.47 g/mol. Its IUPAC name is [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155842473
Molecular FormulaC18H24F3N3O6S
Molecular Weight467.47 g/mol
Exact Mass467.13
IUPAC Name[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O4S.C2HF3O2/c1-12-4-3-5-14(17-12)16(20)18-7-6-13-10-19(24(2,21)22)8-9-23-15(13)11-18;3-2(4,5)1(6)7/h3-5,13,15H,6-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyPSJWQYUCMPYSGV-SWYZXDRTSA-N
XLogP1.15
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950491
(6-methyl-2-pyridinyl)-[3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155853426
(3-chloropyrrolidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63394911
(3-hydroxypyrrolidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 62917922
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021415
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-4-ylmethanone
CID 124782928
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119411017
(6-methyl-2-pyridinyl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124972501
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669
[3-(bromomethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80666813
[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 129336719

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 155842473) is [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PSJWQYUCMPYSGV-SWYZXDRTSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2HF3O2/c1-12-4-3-5-14(17-12)16(20)18-7-6-13-10-19(24(2,21)22)8-9-23-15(13)11-18;3-2(4,5)1(6)7/h3-5,13,15H,6-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).