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

C17H17F6N3O4 — CID 87853496

IUPACN-(9-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
SMILESCC(C(=O)NC1COc2c(F)cccc2N(C)C1=O)C(=O)NC(F)C(F)(F)C(F)F
InChIInChI=1S/C17H17F6N3O4/c1-7(13(28)25-16(21)17(22,23)15(19)20)12(27)24-9-6-30-11-8(18)4-3-5-10(11)26(2)14(9)29/h3-5,7,9,15-16H,6H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVVBCXRISGHOJMP-UHFFFAOYSA-N
MW441.33 g/mol
LogP1.61
Rot. Bonds6

About 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

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 (PubChem CID 87853496) has the molecular formula C17H17F6N3O4 and a molecular weight of 441.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(9-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
PubChem CID87853496
Molecular FormulaC17H17F6N3O4
Molecular Weight441.33 g/mol
Exact Mass441.11
IUPAC NameN-(9-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
SMILESCC(C(=O)NC1COc2c(F)cccc2N(C)C1=O)C(=O)NC(F)C(F)(F)C(F)F
InChIInChI=1S/C17H17F6N3O4/c1-7(13(28)25-16(21)17(22,23)15(19)20)12(27)24-9-6-30-11-8(18)4-3-5-10(11)26(2)14(9)29/h3-5,7,9,15-16H,6H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVVBCXRISGHOJMP-UHFFFAOYSA-N
XLogP1.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)NC1COc2c(F)cccc2N(C)C1=O)C(=O)NC(F)C(F)(F)C(F)F.
What is the InChIKey of 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?
The InChIKey is VVBCXRISGHOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O4/c1-7(13(28)25-16(21)17(22,23)15(19)20)12(27)24-9-6-30-11-8(18)4-3-5-10(11)26(2)14(9)29/h3-5,7,9,15-16H,6H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 441.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87853496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).