3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O6 — CID 155836029

IUPAC3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-22(2)8-9-23-10-11-26-19-15-24(7-6-18(19)14-23)20(25)17-5-3-4-16(12-17)13-21;2*3-2(4,5)1(6)7/h3-5,12,18-19H,6-11,14-15H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyRJDHGGLSUYCVPQ-BAMQSBMESA-N
MW584.51 g/mol
LogP2.55
Rot. Bonds4

About 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836029) has the molecular formula C24H30F6N4O6 and a molecular weight of 584.51 g/mol. Its IUPAC name is 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836029
Molecular FormulaC24H30F6N4O6
Molecular Weight584.51 g/mol
Exact Mass584.21
IUPAC Name3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-22(2)8-9-23-10-11-26-19-15-24(7-6-18(19)14-23)20(25)17-5-3-4-16(12-17)13-21;2*3-2(4,5)1(6)7/h3-5,12,18-19H,6-11,14-15H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1
InChIKeyRJDHGGLSUYCVPQ-BAMQSBMESA-N
XLogP2.55
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]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-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155836029) is 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@@H]2CN(C(=O)c3cccc(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-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJDHGGLSUYCVPQ-BAMQSBMESA-N. The full InChI is InChI=1S/C20H28N4O2.2C2HF3O2/c1-22(2)8-9-23-10-11-26-19-15-24(7-6-18(19)14-23)20(25)17-5-3-4-16(12-17)13-21;2*3-2(4,5)1(6)7/h3-5,12,18-19H,6-11,14-15H2,1-2H3;2*(H,6,7)/t18-,19-;;/m1../s1.
What are the key properties of 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carbonyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).