[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C20H26N2O5 — CID 8630006

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)CN2C(=O)CCOc3ccccc32)C1
InChIInChI=1S/C20H26N2O5/c1-14-9-15(2)11-21(10-14)19(24)13-27-20(25)12-22-16-5-3-4-6-17(16)26-8-7-18(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyZICXWFIAMIAGNA-GJZGRUSLSA-N
MW374.44 g/mol
LogP1.85
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630006) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8630006
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)CN2C(=O)CCOc3ccccc32)C1
InChIInChI=1S/C20H26N2O5/c1-14-9-15(2)11-21(10-14)19(24)13-27-20(25)12-22-16-5-3-4-6-17(16)26-8-7-18(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyZICXWFIAMIAGNA-GJZGRUSLSA-N
XLogP1.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630937
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630896
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2386855
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630146
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630636
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630310
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630382
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630296
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630130
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630006) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)CN2C(=O)CCOc3ccccc32)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is ZICXWFIAMIAGNA-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14-9-15(2)11-21(10-14)19(24)13-27-20(25)12-22-16-5-3-4-6-17(16)26-8-7-18(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 374.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).