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

C18H25F3N4O4 — CID 127022557

IUPAC[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20;3-2(4,5)1(6)7/h4-5,12-13,15H,2-3,6-11H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyFVBGKEXYGPNAII-NQQJLSKUSA-N
MW418.42 g/mol
LogP1.24
Rot. Bonds3

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

[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022557) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022557
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20;3-2(4,5)1(6)7/h4-5,12-13,15H,2-3,6-11H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyFVBGKEXYGPNAII-NQQJLSKUSA-N
XLogP1.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-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-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022557) is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FVBGKEXYGPNAII-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-18-5-4-14(17-18)16(21)20-10-13-9-19(8-12-2-3-12)6-7-22-15(13)11-20;3-2(4,5)1(6)7/h4-5,12-13,15H,2-3,6-11H2,1H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).