[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate

C21H21N3O4 — CID 134354034

IUPAC[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate
SMILESC=C(O/C(Cc1ccccc1)=N/C)C(=O)N[C@H]1COc2ccccc2NC1=O
InChIInChI=1S/C21H21N3O4/c1-14(28-19(22-2)12-15-8-4-3-5-9-15)20(25)24-17-13-27-18-11-7-6-10-16(18)23-21(17)26/h3-11,17H,1,12-13H2,2H3,(H,23,26)(H,24,25)/b22-19+/t17-/m0/s1
InChIKeyDAVHQIMWISSOSO-XENKUQMPSA-N
MW379.42 g/mol
LogP2.30
Rot. Bonds5

About [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate

[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate (PubChem CID 134354034) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate.

Molecular Properties

Compound Name[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate
PubChem CID134354034
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate
SMILESC=C(O/C(Cc1ccccc1)=N/C)C(=O)N[C@H]1COc2ccccc2NC1=O
InChIInChI=1S/C21H21N3O4/c1-14(28-19(22-2)12-15-8-4-3-5-9-15)20(25)24-17-13-27-18-11-7-6-10-16(18)23-21(17)26/h3-11,17H,1,12-13H2,2H3,(H,23,26)(H,24,25)/b22-19+/t17-/m0/s1
InChIKeyDAVHQIMWISSOSO-XENKUQMPSA-N
XLogP2.30
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate?
The IUPAC name of [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate (CID 134354034) is [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate.
What is the SMILES notation for [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate?
The canonical SMILES for [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate is C=C(O/C(Cc1ccccc1)=N/C)C(=O)N[C@H]1COc2ccccc2NC1=O.
What is the InChIKey of [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate?
The InChIKey is DAVHQIMWISSOSO-XENKUQMPSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(28-19(22-2)12-15-8-4-3-5-9-15)20(25)24-17-13-27-18-11-7-6-10-16(18)23-21(17)26/h3-11,17H,1,12-13H2,2H3,(H,23,26)(H,24,25)/b22-19+/t17-/m0/s1.
What are the key properties of [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate?
[3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate has a molecular weight of 379.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]amino]prop-1-en-2-yl] N-methyl-2-phenylethanimidate is sourced from PubChem (CID 134354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).