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

C19H25F3N4O4 — CID 155830073

IUPAC[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21;3-2(4,5)1(6)7/h6-7,13-14,16H,2-5,8-11H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyLRHBPDRBCIUYPA-KUARMEPBSA-N
MW430.43 g/mol
LogP1.60
Rot. Bonds3

About [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830073) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 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]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830073
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21;3-2(4,5)1(6)7/h6-7,13-14,16H,2-5,8-11H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyLRHBPDRBCIUYPA-KUARMEPBSA-N
XLogP1.60
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.60
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]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155830073) is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)cn1.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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LRHBPDRBCIUYPA-KUARMEPBSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21;3-2(4,5)1(6)7/h6-7,13-14,16H,2-5,8-11H2,1H3;(H,6,7)/t14-,16+;/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]-(5-methylpyrazin-2-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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.60, 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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).