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

C20H25F7N2O5 — CID 155835513

IUPAC(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O.2C2HF3O2/c1-18-8-9-20-16-12-19(7-6-14(16)11-18)10-13-2-4-15(17)5-3-13;2*3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;2*(H,6,7)/t14-,16-;;/m1../s1
InChIKeyUZOKYYFGKNAGIY-CLVQKXHWSA-N
MW506.42 g/mol
LogP3.24
Rot. Bonds2

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

(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835513) has the molecular formula C20H25F7N2O5 and a molecular weight of 506.42 g/mol. Its IUPAC name is (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835513
Molecular FormulaC20H25F7N2O5
Molecular Weight506.42 g/mol
Exact Mass506.17
IUPAC Name(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O.2C2HF3O2/c1-18-8-9-20-16-12-19(7-6-14(16)11-18)10-13-2-4-15(17)5-3-13;2*3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;2*(H,6,7)/t14-,16-;;/m1../s1
InChIKeyUZOKYYFGKNAGIY-CLVQKXHWSA-N
XLogP3.24
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155835513) is (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is CN1CCO[C@@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UZOKYYFGKNAGIY-CLVQKXHWSA-N. The full InChI is InChI=1S/C16H23FN2O.2C2HF3O2/c1-18-8-9-20-16-12-19(7-6-14(16)11-18)10-13-2-4-15(17)5-3-13;2*3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;2*(H,6,7)/t14-,16-;;/m1../s1.
What are the key properties of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).