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

C16H24F3N5O4 — CID 155865235

IUPAC[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13;3-2(4,5)1(6)7/h10-12H,3-9H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyMYJNUCPNVHZANS-MNMPKAIFSA-N
MW407.39 g/mol
LogP0.63
Rot. Bonds2

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

[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865235) has the molecular formula C16H24F3N5O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155865235
Molecular FormulaC16H24F3N5O4
Molecular Weight407.39 g/mol
Exact Mass407.18
IUPAC Name[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13;3-2(4,5)1(6)7/h10-12H,3-9H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyMYJNUCPNVHZANS-MNMPKAIFSA-N
XLogP0.63
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155865235) is [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MYJNUCPNVHZANS-MNMPKAIFSA-N. The full InChI is InChI=1S/C14H23N5O2.C2HF3O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13;3-2(4,5)1(6)7/h10-12H,3-9H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).