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

C22H29F7N2O6 — CID 155838788

IUPAC(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[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/C18H27FN2O2.2C2HF3O2/c1-22-10-8-20-9-11-23-18-14-21(7-6-16(18)13-20)12-15-2-4-17(19)5-3-15;2*3-2(4,5)1(6)7/h2-5,16,18H,6-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyUJZAIZIJORKQSN-XMHBETNISA-N
MW550.47 g/mol
LogP3.26
Rot. Bonds5

About (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838788) has the molecular formula C22H29F7N2O6 and a molecular weight of 550.47 g/mol. Its IUPAC name is (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838788
Molecular FormulaC22H29F7N2O6
Molecular Weight550.47 g/mol
Exact Mass550.19
IUPAC Name(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[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/C18H27FN2O2.2C2HF3O2/c1-22-10-8-20-9-11-23-18-14-21(7-6-16(18)13-20)12-15-2-4-17(19)5-3-15;2*3-2(4,5)1(6)7/h2-5,16,18H,6-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyUJZAIZIJORKQSN-XMHBETNISA-N
XLogP3.26
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155838788) is (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[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-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UJZAIZIJORKQSN-XMHBETNISA-N. The full InChI is InChI=1S/C18H27FN2O2.2C2HF3O2/c1-22-10-8-20-9-11-23-18-14-21(7-6-16(18)13-20)12-15-2-4-17(19)5-3-15;2*3-2(4,5)1(6)7/h2-5,16,18H,6-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-(2-methoxyethyl)-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 550.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-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 155838788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).