2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

C25H33F10N3O7 — CID 155835536

IUPAC2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30FN3O.3C2HF3O2/c1-21(2)9-10-22-11-12-24-19-15-23(8-7-17(19)14-22)13-16-3-5-18(20)6-4-16;3*3-2(4,5)1(6)7/h3-6,17,19H,7-15H2,1-2H3;3*(H,6,7)/t17-,19-;;;/m1.../s1
InChIKeyHXDKDTLATSNDOI-ONBPXQNSSA-N
MW677.53 g/mol
LogP3.81
Rot. Bonds5

About 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155835536) has the molecular formula C25H33F10N3O7 and a molecular weight of 677.53 g/mol. Its IUPAC name is 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155835536
Molecular FormulaC25H33F10N3O7
Molecular Weight677.53 g/mol
Exact Mass677.22
IUPAC Name2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30FN3O.3C2HF3O2/c1-21(2)9-10-22-11-12-24-19-15-23(8-7-17(19)14-22)13-16-3-5-18(20)6-4-16;3*3-2(4,5)1(6)7/h3-6,17,19H,7-15H2,1-2H3;3*(H,6,7)/t17-,19-;;;/m1.../s1
InChIKeyHXDKDTLATSNDOI-ONBPXQNSSA-N
XLogP3.81
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155835536) is 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HXDKDTLATSNDOI-ONBPXQNSSA-N. The full InChI is InChI=1S/C19H30FN3O.3C2HF3O2/c1-21(2)9-10-22-11-12-24-19-15-23(8-7-17(19)14-22)13-16-3-5-18(20)6-4-16;3*3-2(4,5)1(6)7/h3-6,17,19H,7-15H2,1-2H3;3*(H,6,7)/t17-,19-;;;/m1.../s1.
What are the key properties of 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 677.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,9aS)-8-[(4-fluorophenyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).