2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide

C24H25F4N3O4 — CID 21072488

IUPAC2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide
SMILESCN1C(=O)C(NC(=O)C(C)(F)C(=O)NC(C)(C)C(O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25F4N3O4/c1-22(2,19(33)24(26,27)28)30-21(35)23(3,25)20(34)29-17-15-11-6-5-9-13(15)14-10-7-8-12-16(14)31(4)18(17)32/h5-12,17,19,33H,1-4H3,(H,29,34)(H,30,35)
InChIKeyKPYLONRWGJTTRM-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.03
Rot. Bonds5

About 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide

2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide (PubChem CID 21072488) has the molecular formula C24H25F4N3O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide
PubChem CID21072488
Molecular FormulaC24H25F4N3O4
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC Name2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide
SMILESCN1C(=O)C(NC(=O)C(C)(F)C(=O)NC(C)(C)C(O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25F4N3O4/c1-22(2,19(33)24(26,27)28)30-21(35)23(3,25)20(34)29-17-15-11-6-5-9-13(15)14-10-7-8-12-16(14)31(4)18(17)32/h5-12,17,19,33H,1-4H3,(H,29,34)(H,30,35)
InChIKeyKPYLONRWGJTTRM-UHFFFAOYSA-N
XLogP3.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide?
The IUPAC name of 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide (CID 21072488) is 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide.
What is the SMILES notation for 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide?
The canonical SMILES for 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide is CN1C(=O)C(NC(=O)C(C)(F)C(=O)NC(C)(C)C(O)C(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide?
The InChIKey is KPYLONRWGJTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O4/c1-22(2,19(33)24(26,27)28)30-21(35)23(3,25)20(34)29-17-15-11-6-5-9-13(15)14-10-7-8-12-16(14)31(4)18(17)32/h5-12,17,19,33H,1-4H3,(H,29,34)(H,30,35).
What are the key properties of 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide?
2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide has a molecular weight of 495.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)propanediamide is sourced from PubChem (CID 21072488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).