N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

C27H24F3N3O3 — CID 123282466

IUPACN'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)C(c1ccccc1)C(CCC(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F3N3O3/c28-27(29,30)15-14-20(22(24(31)34)16-8-2-1-3-9-16)25(35)33-23-19-12-5-4-10-17(19)18-11-6-7-13-21(18)32-26(23)36/h1-13,20,22-23H,14-15H2,(H2,31,34)(H,32,36)(H,33,35)
InChIKeyAPIGMPVLYYRZIA-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.69
Rot. Bonds7

About N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123282466) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID123282466
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC NameN'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)C(c1ccccc1)C(CCC(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F3N3O3/c28-27(29,30)15-14-20(22(24(31)34)16-8-2-1-3-9-16)25(35)33-23-19-12-5-4-10-17(19)18-11-6-7-13-21(18)32-26(23)36/h1-13,20,22-23H,14-15H2,(H2,31,34)(H,32,36)(H,33,35)
InChIKeyAPIGMPVLYYRZIA-UHFFFAOYSA-N
XLogP4.69
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 123282466) is N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(c1ccccc1)C(CCC(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is APIGMPVLYYRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c28-27(29,30)15-14-20(22(24(31)34)16-8-2-1-3-9-16)25(35)33-23-19-12-5-4-10-17(19)18-11-6-7-13-21(18)32-26(23)36/h1-13,20,22-23H,14-15H2,(H2,31,34)(H,32,36)(H,33,35).
What are the key properties of N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 495.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123282466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).