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

C28H27F2N3O3 — CID 10480777

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
SMILESCC(C)C(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O3/c1-16(2)25(31-24(34)14-17-12-18(29)15-19(30)13-17)27(35)32-26-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(3)28(26)36/h4-13,15-16,25-26H,14H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyONWIYKIFEVZUGN-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.15
Rot. Bonds6

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide (PubChem CID 10480777) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
PubChem CID10480777
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
SMILESCC(C)C(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O3/c1-16(2)25(31-24(34)14-17-12-18(29)15-19(30)13-17)27(35)32-26-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(3)28(26)36/h4-13,15-16,25-26H,14H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyONWIYKIFEVZUGN-UHFFFAOYSA-N
XLogP4.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 10303706
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
CID 142005649
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
[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]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
CID 11374519
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 69282780
(2R)-2-methyl-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 23661685
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 142643606
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide (CID 10480777) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide is CC(C)C(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide?
The InChIKey is ONWIYKIFEVZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-16(2)25(31-24(34)14-17-12-18(29)15-19(30)13-17)27(35)32-26-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(3)28(26)36/h4-13,15-16,25-26H,14H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide has a molecular weight of 491.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide is sourced from PubChem (CID 10480777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).