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

C22H22F3N3O4 — CID 21072503

IUPAC2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
SMILESCC(C(=O)NCC(O)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O4/c1-12(19(30)26-11-17(29)22(23,24)25)20(31)27-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)28(2)21(18)32/h3-10,12,17-18,29H,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyFWJWINKPKYHQHB-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.16
Rot. Bonds5

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

2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide (PubChem CID 21072503) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
PubChem CID21072503
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
SMILESCC(C(=O)NCC(O)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O4/c1-12(19(30)26-11-17(29)22(23,24)25)20(31)27-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)28(2)21(18)32/h3-10,12,17-18,29H,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyFWJWINKPKYHQHB-UHFFFAOYSA-N
XLogP2.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.16
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-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide?
The IUPAC name of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide (CID 21072503) is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)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-trifluoro-2-hydroxypropyl)propanediamide?
The canonical SMILES for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide is CC(C(=O)NCC(O)C(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-trifluoro-2-hydroxypropyl)propanediamide?
The InChIKey is FWJWINKPKYHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-12(19(30)26-11-17(29)22(23,24)25)20(31)27-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)28(2)21(18)32/h3-10,12,17-18,29H,11H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide?
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide has a molecular weight of 449.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-trifluoro-2-hydroxypropyl)propanediamide is sourced from PubChem (CID 21072503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).