N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide

C18H20F5N3O4 — CID 87852801

IUPACN-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
SMILESCCN1C(=O)C(NC(=O)C(C)C(=O)NC(F)C(F)(F)C(F)F)COc2ccccc21
InChIInChI=1S/C18H20F5N3O4/c1-3-26-11-6-4-5-7-12(11)30-8-10(15(26)29)24-13(27)9(2)14(28)25-17(21)18(22,23)16(19)20/h4-7,9-10,16-17H,3,8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJYIASENWWOOVKO-UHFFFAOYSA-N
MW437.37 g/mol
LogP1.87
Rot. Bonds7

About N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide

N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide (PubChem CID 87852801) has the molecular formula C18H20F5N3O4 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound NameN-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
PubChem CID87852801
Molecular FormulaC18H20F5N3O4
Molecular Weight437.37 g/mol
Exact Mass437.14
IUPAC NameN-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
SMILESCCN1C(=O)C(NC(=O)C(C)C(=O)NC(F)C(F)(F)C(F)F)COc2ccccc21
InChIInChI=1S/C18H20F5N3O4/c1-3-26-11-6-4-5-7-12(11)30-8-10(15(26)29)24-13(27)9(2)14(28)25-17(21)18(22,23)16(19)20/h4-7,9-10,16-17H,3,8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJYIASENWWOOVKO-UHFFFAOYSA-N
XLogP1.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(9-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
CID 87853496
(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2,8,8-trimethyl-N-(4-oxo-5-propyl-2,3-dihydro-1,5-benzoxazepin-3-yl)non-6-enamide
CID 143582537
N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90037711
N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 162552928
(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
tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 90037701
tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131736365
methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 160885703
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide
CID 58770206
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide (CID 87852801) is N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide is CCN1C(=O)C(NC(=O)C(C)C(=O)NC(F)C(F)(F)C(F)F)COc2ccccc21.
What is the InChIKey of N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide?
The InChIKey is JYIASENWWOOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O4/c1-3-26-11-6-4-5-7-12(11)30-8-10(15(26)29)24-13(27)9(2)14(28)25-17(21)18(22,23)16(19)20/h4-7,9-10,16-17H,3,8H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide?
N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide has a molecular weight of 437.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 87852801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).