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

C18H22F4N2O4 — CID 155825268

IUPAC[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-11-7-13(17)3-4-14(11)16(20)19-9-12-8-18(2)5-6-21-15(12)10-19;3-2(4,5)1(6)7/h3-4,7,12,15H,5-6,8-10H2,1-2H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyJWHYLBBXCYPVKM-SBKWZQTDSA-N
MW406.38 g/mol
LogP2.17
Rot. Bonds1

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

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825268) has the molecular formula C18H22F4N2O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155825268
Molecular FormulaC18H22F4N2O4
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-11-7-13(17)3-4-14(11)16(20)19-9-12-8-18(2)5-6-21-15(12)10-19;3-2(4,5)1(6)7/h3-4,7,12,15H,5-6,8-10H2,1-2H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyJWHYLBBXCYPVKM-SBKWZQTDSA-N
XLogP2.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155825268) is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1C(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JWHYLBBXCYPVKM-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H21FN2O2.C2HF3O2/c1-11-7-13(17)3-4-14(11)16(20)19-9-12-8-18(2)5-6-21-15(12)10-19;3-2(4,5)1(6)7/h3-4,7,12,15H,5-6,8-10H2,1-2H3;(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).