2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide

C22H22F3N3O3 — CID 11305056

IUPAC2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
SMILESCC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRNMFABUEABNDQC-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.19
Rot. Bonds5

About 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide

2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide (PubChem CID 11305056) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
PubChem CID11305056
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide
SMILESCC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRNMFABUEABNDQC-UHFFFAOYSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide?
The IUPAC name of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide (CID 11305056) is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide?
The canonical SMILES for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide is CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide?
The InChIKey is RNMFABUEABNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide?
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide has a molecular weight of 433.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoropropyl)propanediamide is sourced from PubChem (CID 11305056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).