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

C24H21F8N3O3 — CID 87667632

IUPAC2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21F8N3O3/c1-21(2,19(37)33-11-22(25,26)24(30,31)32)20(38)34-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)35(18(17)36)12-23(27,28)29/h3-10,17H,11-12H2,1-2H3,(H,33,37)(H,34,38)/t17-/m0/s1
InChIKeyHOOKZBSPIRWJDG-KRWDZBQOSA-N
MW551.43 g/mol
LogP4.76
Rot. Bonds6

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

2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 87667632) has the molecular formula C24H21F8N3O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID87667632
Molecular FormulaC24H21F8N3O3
Molecular Weight551.43 g/mol
Exact Mass551.15
IUPAC Name2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21F8N3O3/c1-21(2,19(37)33-11-22(25,26)24(30,31)32)20(38)34-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)35(18(17)36)12-23(27,28)29/h3-10,17H,11-12H2,1-2H3,(H,33,37)(H,34,38)/t17-/m0/s1
InChIKeyHOOKZBSPIRWJDG-KRWDZBQOSA-N
XLogP4.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 87667632) is 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(CC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is HOOKZBSPIRWJDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F8N3O3/c1-21(2,19(37)33-11-22(25,26)24(30,31)32)20(38)34-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)35(18(17)36)12-23(27,28)29/h3-10,17H,11-12H2,1-2H3,(H,33,37)(H,34,38)/t17-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 551.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(7S)-6-oxo-5-(2,2,2-trifluoroethyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 87667632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).