8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C22H21F3N2O4 — CID 95852977

IUPAC8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CNC2=O
InChIInChI=1S/C22H21F3N2O4/c1-30-14-6-7-16-18(12-14)31-21(13-26-19(16)28)8-10-27(11-9-21)20(29)15-4-2-3-5-17(15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28)
InChIKeyHFORODHHARVHAA-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.51
Rot. Bonds2

About 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 95852977) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID95852977
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CNC2=O
InChIInChI=1S/C22H21F3N2O4/c1-30-14-6-7-16-18(12-14)31-21(13-26-19(16)28)8-10-27(11-9-21)20(29)15-4-2-3-5-17(15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28)
InChIKeyHFORODHHARVHAA-UHFFFAOYSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 95852975
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 46962509
(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103757
5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762474
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
CID 92598705
N-cyclohexyl-2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
CID 110213109
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide
CID 110213120
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 95852977) is 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is COc1ccc2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CNC2=O.
What is the InChIKey of 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is HFORODHHARVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-30-14-6-7-16-18(12-14)31-21(13-26-19(16)28)8-10-27(11-9-21)20(29)15-4-2-3-5-17(15)22(23,24)25/h2-7,12H,8-11,13H2,1H3,(H,26,28).
What are the key properties of 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 434.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 95852977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).