[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C21H21ClN2O5 — CID 8959272

IUPAC[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)CCOc2ccccc21)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O5/c1-14(21(27)23-12-15-6-2-3-7-16(15)22)29-20(26)13-24-17-8-4-5-9-18(17)28-11-10-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyGWMALCNPODIMIM-AWEZNQCLSA-N
MW416.86 g/mol
LogP2.70
Rot. Bonds6

About [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8959272) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8959272
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)CCOc2ccccc21)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O5/c1-14(21(27)23-12-15-6-2-3-7-16(15)22)29-20(26)13-24-17-8-4-5-9-18(17)28-11-10-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyGWMALCNPODIMIM-AWEZNQCLSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630378
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959308
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630574
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630395
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630498
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630496
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959294
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630424
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630439
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8959272) is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is C[C@H](OC(=O)CN1C(=O)CCOc2ccccc21)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is GWMALCNPODIMIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-14(21(27)23-12-15-6-2-3-7-16(15)22)29-20(26)13-24-17-8-4-5-9-18(17)28-11-10-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 416.86 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).