1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]

C21H23F3N2O — CID 72699001

IUPAC1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
SMILESFC(F)(F)c1ccc2c(c1)NCCC1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)17-6-7-19-18(14-17)25-11-8-20(27-19)9-12-26(13-10-20)15-16-4-2-1-3-5-16/h1-7,14,25H,8-13,15H2
InChIKeyLEDVAAGTZRSAJI-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.93
Rot. Bonds2

About 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]

1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine] (PubChem CID 72699001) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
PubChem CID72699001
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
SMILESFC(F)(F)c1ccc2c(c1)NCCC1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)17-6-7-19-18(14-17)25-11-8-20(27-19)9-12-26(13-10-20)15-16-4-2-1-3-5-16/h1-7,14,25H,8-13,15H2
InChIKeyLEDVAAGTZRSAJI-UHFFFAOYSA-N
XLogP4.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine] (CID 72699001) is 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine] is FC(F)(F)c1ccc2c(c1)NCCC1(CCN(Cc3ccccc3)CC1)O2.
What is the InChIKey of 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]?
The InChIKey is LEDVAAGTZRSAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c22-21(23,24)17-6-7-19-18(14-17)25-11-8-20(27-19)9-12-26(13-10-20)15-16-4-2-1-3-5-16/h1-7,14,25H,8-13,15H2.
What are the key properties of 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]?
1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine] has a molecular weight of 376.42 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-(trifluoromethyl)spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 72699001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).