3-[[(5aR,9aS)-4-prop-2-enyl-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)

C23H27F6N3O5 — CID 155844001

IUPAC3-[[(5aR,9aS)-4-prop-2-enyl-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)
SMILESC=CCN1CCO[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/C19H25N3O.2C2HF3O2/c1-2-7-21-9-10-23-19-15-22(8-6-18(19)14-21)13-17-5-3-4-16(11-17)12-20;2*3-2(4,5)1(6)7/h2-5,11,18-19H,1,6-10,13-15H2;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyAUDXZGBSBKKAFQ-BAMQSBMESA-N
MW539.47 g/mol
LogP3.53
Rot. Bonds4

About 3-[[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 155844001) has the molecular formula C23H27F6N3O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 3-[[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 CID155844001
Molecular FormulaC23H27F6N3O5
Molecular Weight539.47 g/mol
Exact Mass539.19
IUPAC Name3-[[(5aR,9aS)-4-prop-2-enyl-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)
SMILESC=CCN1CCO[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/C19H25N3O.2C2HF3O2/c1-2-7-21-9-10-23-19-15-22(8-6-18(19)14-21)13-17-5-3-4-16(11-17)12-20;2*3-2(4,5)1(6)7/h2-5,11,18-19H,1,6-10,13-15H2;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyAUDXZGBSBKKAFQ-BAMQSBMESA-N
XLogP3.53
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 155844001) is 3-[[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-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 C=CCN1CCO[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-prop-2-enyl-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 AUDXZGBSBKKAFQ-BAMQSBMESA-N. The full InChI is InChI=1S/C19H25N3O.2C2HF3O2/c1-2-7-21-9-10-23-19-15-22(8-6-18(19)14-21)13-17-5-3-4-16(11-17)12-20;2*3-2(4,5)1(6)7/h2-5,11,18-19H,1,6-10,13-15H2;2*(H,6,7)/t18-,19-;;/m1../s1.
What are the key properties of 3-[[(5aR,9aS)-4-prop-2-enyl-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-prop-2-enyl-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 539.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5aR,9aS)-4-prop-2-enyl-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 155844001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).