[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C17H20F3N7O4 — CID 155869920

IUPAC[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N7O2.C2HF3O2/c1-20-10-18-13(19-20)14(23)22-8-11-7-21(5-6-24-12(11)9-22)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,10-12H,5-9H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyCRJQUKXQMXUUAL-ZVWHLABXSA-N
MW443.39 g/mol
LogP0.22
Rot. Bonds2

About [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869920) has the molecular formula C17H20F3N7O4 and a molecular weight of 443.39 g/mol. Its IUPAC name is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155869920
Molecular FormulaC17H20F3N7O4
Molecular Weight443.39 g/mol
Exact Mass443.15
IUPAC Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N7O2.C2HF3O2/c1-20-10-18-13(19-20)14(23)22-8-11-7-21(5-6-24-12(11)9-22)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,10-12H,5-9H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyCRJQUKXQMXUUAL-ZVWHLABXSA-N
XLogP0.22
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-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 [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155869920) is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CRJQUKXQMXUUAL-ZVWHLABXSA-N. The full InChI is InChI=1S/C15H19N7O2.C2HF3O2/c1-20-10-18-13(19-20)14(23)22-8-11-7-21(5-6-24-12(11)9-22)15-16-3-2-4-17-15;3-2(4,5)1(6)7/h2-4,10-12H,5-9H2,1H3;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.39 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).