2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide

C21H20F2N4O3 — CID 134353988

IUPAC2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide
SMILESC=C(/N=C(\N)Cc1cccc(F)c1)C(=O)N[C@H]1COc2cccc(F)c2N(C)C1=O
InChIInChI=1S/C21H20F2N4O3/c1-12(25-18(24)10-13-5-3-6-14(22)9-13)20(28)26-16-11-30-17-8-4-7-15(23)19(17)27(2)21(16)29/h3-9,16H,1,10-11H2,2H3,(H2,24,25)(H,26,28)/t16-/m0/s1
InChIKeyZYEIQDMUNASCQG-INIZCTEOSA-N
MW414.41 g/mol
LogP1.92
Rot. Bonds5

About 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide

2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide (PubChem CID 134353988) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide
PubChem CID134353988
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide
SMILESC=C(/N=C(\N)Cc1cccc(F)c1)C(=O)N[C@H]1COc2cccc(F)c2N(C)C1=O
InChIInChI=1S/C21H20F2N4O3/c1-12(25-18(24)10-13-5-3-6-14(22)9-13)20(28)26-16-11-30-17-8-4-7-15(23)19(17)27(2)21(16)29/h3-9,16H,1,10-11H2,2H3,(H2,24,25)(H,26,28)/t16-/m0/s1
InChIKeyZYEIQDMUNASCQG-INIZCTEOSA-N
XLogP1.92
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide
CID 176882714
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 145225691
(2Z)-2-[(3-cyanophenyl)methyl-methylhydrazinylidene]-2-(methylideneamino)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]acetamide
CID 134417456
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
CID 155794610
N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 158200139
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide
CID 171777017
CID 162470235
CID 162470235

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide?
The IUPAC name of 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide (CID 134353988) is 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide?
The canonical SMILES for 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide is C=C(/N=C(\N)Cc1cccc(F)c1)C(=O)N[C@H]1COc2cccc(F)c2N(C)C1=O.
What is the InChIKey of 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide?
The InChIKey is ZYEIQDMUNASCQG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-12(25-18(24)10-13-5-3-6-14(22)9-13)20(28)26-16-11-30-17-8-4-7-15(23)19(17)27(2)21(16)29/h3-9,16H,1,10-11H2,2H3,(H2,24,25)(H,26,28)/t16-/m0/s1.
What are the key properties of 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide?
2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide has a molecular weight of 414.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide is sourced from PubChem (CID 134353988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).