5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide

C23H24F3N3O3 — CID 154877689

IUPAC5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide
SMILESO=C1NCC2(CCN(C(=O)NC(Cc3ccccc3)C(F)(F)F)CC2)Oc2ccccc21
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)19(14-16-6-2-1-3-7-16)28-21(31)29-12-10-22(11-13-29)15-27-20(30)17-8-4-5-9-18(17)32-22/h1-9,19H,10-15H2,(H,27,30)(H,28,31)
InChIKeyYJVMVOVBEZFIIA-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.53
Rot. Bonds3

About 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide

5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide (PubChem CID 154877689) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide
PubChem CID154877689
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide
SMILESO=C1NCC2(CCN(C(=O)NC(Cc3ccccc3)C(F)(F)F)CC2)Oc2ccccc21
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)19(14-16-6-2-1-3-7-16)28-21(31)29-12-10-22(11-13-29)15-27-20(30)17-8-4-5-9-18(17)32-22/h1-9,19H,10-15H2,(H,27,30)(H,28,31)
InChIKeyYJVMVOVBEZFIIA-UHFFFAOYSA-N
XLogP3.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 46962480
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
N-(methylcarbamoyl)-2-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 146139547
1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 154770470
N-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxamide
CID 90586068
3-ethyl-3-(hydroxymethyl)-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)piperidine-1-carboxamide
CID 136533677
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 167920225
(2R)-2-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 97306483
(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide
CID 51592004

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide (CID 154877689) is 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide is O=C1NCC2(CCN(C(=O)NC(Cc3ccccc3)C(F)(F)F)CC2)Oc2ccccc21.
What is the InChIKey of 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide?
The InChIKey is YJVMVOVBEZFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)19(14-16-6-2-1-3-7-16)28-21(31)29-12-10-22(11-13-29)15-27-20(30)17-8-4-5-9-18(17)32-22/h1-9,19H,10-15H2,(H,27,30)(H,28,31).
What are the key properties of 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide?
5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 154877689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).