3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5 — CID 155841684

IUPAC3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c1-15(2)22-8-9-23-19-14-21(7-6-18(19)13-22)12-17-5-3-4-16(10-17)11-20;2*3-2(4,5)1(6)7/h3-5,10,15,18-19H,6-9,12-14H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyVDYPTQZBZKSRJL-BAMQSBMESA-N
MW541.49 g/mol
LogP3.76
Rot. Bonds3

About 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841684) has the molecular formula C23H29F6N3O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841684
Molecular FormulaC23H29F6N3O5
Molecular Weight541.49 g/mol
Exact Mass541.20
IUPAC Name3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c1-15(2)22-8-9-23-19-14-21(7-6-18(19)13-22)12-17-5-3-4-16(10-17)11-20;2*3-2(4,5)1(6)7/h3-5,10,15,18-19H,6-9,12-14H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyVDYPTQZBZKSRJL-BAMQSBMESA-N
XLogP3.76
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155841684) is 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VDYPTQZBZKSRJL-BAMQSBMESA-N. The full InChI is InChI=1S/C19H27N3O.2C2HF3O2/c1-15(2)22-8-9-23-19-14-21(7-6-18(19)13-22)12-17-5-3-4-16(10-17)11-20;2*3-2(4,5)1(6)7/h3-5,10,15,18-19H,6-9,12-14H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1.
What are the key properties of 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).