1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone

C21H29N3O5S — CID 92550062

IUPAC1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
SMILESCC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)C2)C1
InChIInChI=1S/C21H29N3O5S/c1-16(25)24-12-17-5-2-3-6-19(17)29-21(15-24)8-4-9-23(14-21)20(26)11-22-18-7-10-30(27,28)13-18/h2-3,5-6,18,22H,4,7-15H2,1H3/t18-,21-/m1/s1
InChIKeyXMMPYLMXSGVVPB-WIYYLYMNSA-N
MW435.55 g/mol
LogP0.57
Rot. Bonds3

About 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone

1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone (PubChem CID 92550062) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
PubChem CID92550062
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
SMILESCC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)C2)C1
InChIInChI=1S/C21H29N3O5S/c1-16(25)24-12-17-5-2-3-6-19(17)29-21(15-24)8-4-9-23(14-21)20(26)11-22-18-7-10-30(27,28)13-18/h2-3,5-6,18,22H,4,7-15H2,1H3/t18-,21-/m1/s1
InChIKeyXMMPYLMXSGVVPB-WIYYLYMNSA-N
XLogP0.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone with MolForge

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Related Compounds

1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
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
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 110213539
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide
CID 110234813
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
1-[4'-[cyclohexen-1-ylmethyl(methyl)amino]spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]ethanone
CID 92550095
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56882757

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The IUPAC name of 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone (CID 92550062) is 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone.
What is the SMILES notation for 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The canonical SMILES for 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone is CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)C2)C1.
What is the InChIKey of 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The InChIKey is XMMPYLMXSGVVPB-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-16(25)24-12-17-5-2-3-6-19(17)29-21(15-24)8-4-9-23(14-21)20(26)11-22-18-7-10-30(27,28)13-18/h2-3,5-6,18,22H,4,7-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone has a molecular weight of 435.55 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone is sourced from PubChem (CID 92550062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).