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

C26H23F2N3O3 — CID 11754136

IUPACN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYMPVSJOLUDGEGQ-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.72
Rot. Bonds5

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

N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (PubChem CID 11754136) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
PubChem CID11754136
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyYMPVSJOLUDGEGQ-UHFFFAOYSA-N
XLogP3.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.72
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 N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (CID 11754136) is N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The InChIKey is YMPVSJOLUDGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide has a molecular weight of 463.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is sourced from PubChem (CID 11754136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).