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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Related Compounds

CID 49867930
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CID 15649435
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CID 179574
CID 179574
CID 11306390
CID 11306390
CID 11454028
CID 11454028
CID 22312320
CID 22312320
CID 9819661
CID 9819661
CID 9807597
CID 9807597
CID 10002640
CID 10002640
CID 11257831
CID 11257831
CID 11305056
CID 11305056
CID 11396006
CID 11396006

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).