[(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

C15H21F3N4O4 — CID 171693273

IUPAC[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-16-6-7-19-12-9-17(5-3-10(12)8-16)13(18)11-2-4-14-15-11;3-2(4,5)1(6)7/h2,4,10,12H,3,5-9H2,1H3,(H,14,15);(H,6,7)/t10-,12-;/m1./s1
InChIKeySYRVQGKCQBMPCX-MHDYBILJSA-N
MW378.35 g/mol
LogP0.84
Rot. Bonds1

About [(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

[(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 (PubChem CID 171693273) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171693273
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-16-6-7-19-12-9-17(5-3-10(12)8-16)13(18)11-2-4-14-15-11;3-2(4,5)1(6)7/h2,4,10,12H,3,5-9H2,1H3,(H,14,15);(H,6,7)/t10-,12-;/m1./s1
InChIKeySYRVQGKCQBMPCX-MHDYBILJSA-N
XLogP0.84
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
CID 97403369
[2-(1-aminoethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81485136
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
1-[(5aR,9aS)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(1-methylpyrazol-3-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155866838
[(4aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 124801162
N-[[(1R,3aS,7aS)-5-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171695232
[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 45221954
[(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
[2-(hydroxymethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81208376
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830291
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81209890

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CCO[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is SYRVQGKCQBMPCX-MHDYBILJSA-N. The full InChI is InChI=1S/C13H20N4O2.C2HF3O2/c1-16-6-7-19-12-9-17(5-3-10(12)8-16)13(18)11-2-4-14-15-11;3-2(4,5)1(6)7/h2,4,10,12H,3,5-9H2,1H3,(H,14,15);(H,6,7)/t10-,12-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.35 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171693273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).