(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155830294

IUPAC(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(C)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-10-15-11(9-20-10)7-17-5-6-19-13-8-16(2)4-3-12(13)14(17)18;3-2(4,5)1(6)7/h9,12-13H,3-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyRUJCHMLOLWXMEW-KZCZEQIWSA-N
MW409.43 g/mol
LogP1.76
Rot. Bonds2

About (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid

(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155830294) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155830294
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@H]3CN(C)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-10-15-11(9-20-10)7-17-5-6-19-13-8-16(2)4-3-12(13)14(17)18;3-2(4,5)1(6)7/h9,12-13H,3-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyRUJCHMLOLWXMEW-KZCZEQIWSA-N
XLogP1.76
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone
CID 97403399
1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-cyclopropylethanone
CID 97511446
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127023348
1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 127023900
(2-Methylthiazol-4-yl)(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone trifluoroacetate
CID 67292347
1-[4-(2,6-Dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 56083024
Ethyl 1-[2-[methyl-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]acetyl]piperidine-4-carboxylate
CID 56393081
1-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-4-carboxylic acid
CID 119166859
2-[4-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119249072
[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
CID 131685001
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid (CID 155830294) is (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCO[C@H]3CN(C)CC[C@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is RUJCHMLOLWXMEW-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-10-15-11(9-20-10)7-17-5-6-19-13-8-16(2)4-3-12(13)14(17)18;3-2(4,5)1(6)7/h9,12-13H,3-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid?
(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).