N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C19H21F5N2O4 — CID 162552928

IUPACN-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCCC1C(=O)[C@@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)COc2ccccc21
InChIInChI=1S/C19H21F5N2O4/c1-3-11-12-6-4-5-7-14(12)30-8-13(15(11)27)26-17(29)10(2)16(28)25-9-18(20,21)19(22,23)24/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,25,28)(H,26,29)/t10?,11?,13-/m0/s1
InChIKeyOWTHYUIKMDKVLZ-XIVSLSHWSA-N
MW436.38 g/mol
LogP2.58
Rot. Bonds6

About N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 162552928) has the molecular formula C19H21F5N2O4 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound NameN-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID162552928
Molecular FormulaC19H21F5N2O4
Molecular Weight436.38 g/mol
Exact Mass436.14
IUPAC NameN-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCCC1C(=O)[C@@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)COc2ccccc21
InChIInChI=1S/C19H21F5N2O4/c1-3-11-12-6-4-5-7-14(12)30-8-13(15(11)27)26-17(29)10(2)16(28)25-9-18(20,21)19(22,23)24/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,25,28)(H,26,29)/t10?,11?,13-/m0/s1
InChIKeyOWTHYUIKMDKVLZ-XIVSLSHWSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 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) is N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CCC1C(=O)[C@@H](NC(=O)C(C)C(=O)NCC(F)(F)C(F)(F)F)COc2ccccc21.
What is the InChIKey of N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is OWTHYUIKMDKVLZ-XIVSLSHWSA-N. The full InChI is InChI=1S/C19H21F5N2O4/c1-3-11-12-6-4-5-7-14(12)30-8-13(15(11)27)26-17(29)10(2)16(28)25-9-18(20,21)19(22,23)24/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,25,28)(H,26,29)/t10?,11?,13-/m0/s1.
What are the key properties of N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 436.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-ethyl-4-oxo-3,5-dihydro-2H-1-benzoxepin-3-yl]-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 162552928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).