2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C24H24F5N3O5 — CID 24876784

IUPAC2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H24F5N3O5/c1-2-37-19(20(34)30-13-23(25,26)24(27,28)29)21(35)31-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)32(11-12-33)22(18)36/h3-10,18-19,33H,2,11-13H2,1H3,(H,30,34)(H,31,35)/t18-,19?/m0/s1
InChIKeyJVRAYKCKRNYEOX-OYKVQYDMSA-N
MW529.46 g/mol
LogP2.57
Rot. Bonds9

About 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 24876784) has the molecular formula C24H24F5N3O5 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID24876784
Molecular FormulaC24H24F5N3O5
Molecular Weight529.46 g/mol
Exact Mass529.16
IUPAC Name2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H24F5N3O5/c1-2-37-19(20(34)30-13-23(25,26)24(27,28)29)21(35)31-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)32(11-12-33)22(18)36/h3-10,18-19,33H,2,11-13H2,1H3,(H,30,34)(H,31,35)/t18-,19?/m0/s1
InChIKeyJVRAYKCKRNYEOX-OYKVQYDMSA-N
XLogP2.57
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 24876784) is 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CCOC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is JVRAYKCKRNYEOX-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H24F5N3O5/c1-2-37-19(20(34)30-13-23(25,26)24(27,28)29)21(35)31-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)32(11-12-33)22(18)36/h3-10,18-19,33H,2,11-13H2,1H3,(H,30,34)(H,31,35)/t18-,19?/m0/s1.
What are the key properties of 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 529.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 24876784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).