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

C22H20F5N3O3 — CID 11351859

IUPAC2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[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)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyOJPLJFIFUQPSJR-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.80
Rot. Bonds5

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

2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 11351859) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID11351859
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Name2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[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)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyOJPLJFIFUQPSJR-UHFFFAOYSA-N
XLogP3.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 11351859) is 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[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)NC1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is OJPLJFIFUQPSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 469.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 11351859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).