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

C19H28F3N5O4 — CID 155854559

IUPAC[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCO[C@@H]3CN(C(=O)N4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-24-16-13-22(12-15(16)11-20)17(23)21-4-2-3-5-21;3-2(4,5)1(6)7/h8-9,15-16H,2-7,10-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyWWBFUXKPEYQKRH-IDVLALEDSA-N
MW447.46 g/mol
LogP1.40
Rot. Bonds2

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

[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854559) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155854559
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCO[C@@H]3CN(C(=O)N4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-24-16-13-22(12-15(16)11-20)17(23)21-4-2-3-5-21;3-2(4,5)1(6)7/h8-9,15-16H,2-7,10-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyWWBFUXKPEYQKRH-IDVLALEDSA-N
XLogP1.40
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-2-yl)methanone
CID 97420328
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-3-yl)methanone
CID 97420329
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
[(5aR,8aS)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155854087
[(3aR,7S,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023924
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
[(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827204
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841130
[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021745
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155854559) is [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCO[C@@H]3CN(C(=O)N4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WWBFUXKPEYQKRH-IDVLALEDSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-24-16-13-22(12-15(16)11-20)17(23)21-4-2-3-5-21;3-2(4,5)1(6)7/h8-9,15-16H,2-7,10-13H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.46 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).