N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C24H23FN4O2 — CID 55845753

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCOc3ccccc3C2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H23FN4O2/c1-16-17(2)29(20-8-5-7-19(25)12-20)24(21(16)13-26)27-23(30)15-28-10-11-31-22-9-4-3-6-18(22)14-28/h3-9,12H,10-11,14-15H2,1-2H3,(H,27,30)
InChIKeyRQUDWEMAIJEOBR-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.94
Rot. Bonds4

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 55845753) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID55845753
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCOc3ccccc3C2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H23FN4O2/c1-16-17(2)29(20-8-5-7-19(25)12-20)24(21(16)13-26)27-23(30)15-28-10-11-31-22-9-4-3-6-18(22)14-28/h3-9,12H,10-11,14-15H2,1-2H3,(H,27,30)
InChIKeyRQUDWEMAIJEOBR-UHFFFAOYSA-N
XLogP3.94
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
CID 24664271
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9462365
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
CID 96529354
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 46571446
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17437206
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 154751424
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 55845753) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCOc3ccccc3C2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is RQUDWEMAIJEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-16-17(2)29(20-8-5-7-19(25)12-20)24(21(16)13-26)27-23(30)15-28-10-11-31-22-9-4-3-6-18(22)14-28/h3-9,12H,10-11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 55845753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).