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

C20H29F3N4O4 — CID 155866838

About 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

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 (PubChem CID 155866838) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155866838
• Molecular Formula: C20H29F3N4O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.21
• IUPAC Name: 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
• SMILES: Cn1ccc(CC(=O)N2CC[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O2.C2HF3O2/c1-20-6-5-16(19-20)10-18(23)22-7-4-15-12-21(11-14-2-3-14)8-9-24-17(15)13-22;3-2(4,5)1(6)7/h5-6,14-15,17H,2-4,7-13H2,1H3;(H,6,7)/t15-,17-;/m1./s1
• InChIKey: FPRQTKRDOWFMQH-SSPJITILSA-N
• XLogP: 1.56
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1ccc(CC(=O)N2CC[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is FPRQTKRDOWFMQH-SSPJITILSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-20-6-5-16(19-20)10-18(23)22-7-4-15-12-21(11-14-2-3-14)8-9-24-17(15)13-22;3-2(4,5)1(6)7/h5-6,14-15,17H,2-4,7-13H2,1H3;(H,6,7)/t15-,17-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 446.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155866838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).