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

C27H24F3N3O3 — CID 69284253

IUPAC2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F3N3O3/c1-16(24(34)31-15-17-8-7-9-18(14-17)27(28,29)30)25(35)32-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)33(2)26(23)36/h3-14,16,23H,15H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyUKXQZOOIDDINRL-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.46
Rot. Bonds5

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

2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide (PubChem CID 69284253) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
PubChem CID69284253
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24F3N3O3/c1-16(24(34)31-15-17-8-7-9-18(14-17)27(28,29)30)25(35)32-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)33(2)26(23)36/h3-14,16,23H,15H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyUKXQZOOIDDINRL-UHFFFAOYSA-N
XLogP4.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.46
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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Related Compounds

N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 10027334
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 21072532
2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 11386178
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
CID 91441527
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
CID 10480777
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
CID 69280684
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
CID 142005649
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421

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-(trifluoromethyl)phenyl]methyl]propanediamide?
The IUPAC name of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide (CID 69284253) is 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide?
The canonical SMILES for 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide is CC(C(=O)NCc1cccc(C(F)(F)F)c1)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-(trifluoromethyl)phenyl]methyl]propanediamide?
The InChIKey is UKXQZOOIDDINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-16(24(34)31-15-17-8-7-9-18(14-17)27(28,29)30)25(35)32-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)33(2)26(23)36/h3-14,16,23H,15H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide?
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide has a molecular weight of 495.50 g/mol, XLogP of 4.46, 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-(trifluoromethyl)phenyl]methyl]propanediamide is sourced from PubChem (CID 69284253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).