2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide

C24H28FN3O3 — CID 95854076

IUPAC2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(CC(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H28FN3O3/c1-18(29)28-15-20-4-2-3-5-22(20)31-24(17-28)10-12-27(13-11-24)16-23(30)26-14-19-6-8-21(25)9-7-19/h2-9H,10-17H2,1H3,(H,26,30)
InChIKeyMPGWARTYPHBQOB-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.72
Rot. Bonds4

About 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide

2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 95854076) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID95854076
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(CC(=O)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H28FN3O3/c1-18(29)28-15-20-4-2-3-5-22(20)31-24(17-28)10-12-27(13-11-24)16-23(30)26-14-19-6-8-21(25)9-7-19/h2-9H,10-17H2,1H3,(H,26,30)
InChIKeyMPGWARTYPHBQOB-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide
CID 95854089
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
N-[(4-fluorophenyl)methyl]-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923412
N-[(4-fluorophenyl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
CID 175655773
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8904385
2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
CID 110234773
N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
CID 134789499

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 95854076) is 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N1Cc2ccccc2OC2(CCN(CC(=O)NCc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MPGWARTYPHBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-18(29)28-15-20-4-2-3-5-22(20)31-24(17-28)10-12-27(13-11-24)16-23(30)26-14-19-6-8-21(25)9-7-19/h2-9H,10-17H2,1H3,(H,26,30).
What are the key properties of 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 425.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95854076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).