[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N2O6 — CID 155829144

IUPAC[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccoc3)CC[C@@H]2C1
InChIInChI=1S/C18H22N2O4.C2HF3O2/c21-18(16-2-1-7-23-16)20-6-9-24-17-12-19(5-3-15(17)11-20)10-14-4-8-22-13-14;3-2(4,5)1(6)7/h1-2,4,7-8,13,15,17H,3,5-6,9-12H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyAKPQQIKFHDHKKT-SSPJITILSA-N
MW444.41 g/mol
LogP2.87
Rot. Bonds3

About [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155829144) has the molecular formula C20H23F3N2O6 and a molecular weight of 444.41 g/mol. Its IUPAC name is [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155829144
Molecular FormulaC20H23F3N2O6
Molecular Weight444.41 g/mol
Exact Mass444.15
IUPAC Name[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccoc3)CC[C@@H]2C1
InChIInChI=1S/C18H22N2O4.C2HF3O2/c21-18(16-2-1-7-23-16)20-6-9-24-17-12-19(5-3-15(17)11-20)10-14-4-8-22-13-14;3-2(4,5)1(6)7/h1-2,4,7-8,13,15,17H,3,5-6,9-12H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyAKPQQIKFHDHKKT-SSPJITILSA-N
XLogP2.87
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
[(5aS,8aR)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 124790066
[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 97420299
[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 124787613
(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
[(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
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893636
[(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155839719
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155837800
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842168
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155829144) is [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCO[C@@H]2CN(Cc3ccoc3)CC[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AKPQQIKFHDHKKT-SSPJITILSA-N. The full InChI is InChI=1S/C18H22N2O4.C2HF3O2/c21-18(16-2-1-7-23-16)20-6-9-24-17-12-19(5-3-15(17)11-20)10-14-4-8-22-13-14;3-2(4,5)1(6)7/h1-2,4,7-8,13,15,17H,3,5-6,9-12H2;(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).