N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide

C27H26F2N2O5S — CID 59604375

IUPACN-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(C)=O)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H26F2N2O5S/c1-4-20-21(7-10-25(26(20)29)37(3,34)35)27(33)31-11-12-36-24-9-6-17(13-19(24)15-31)18-5-8-23(22(28)14-18)30-16(2)32/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,32)
InChIKeyZPKAAHOVJZYLFY-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.59
Rot. Bonds5

About N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide

N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide (PubChem CID 59604375) has the molecular formula C27H26F2N2O5S and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide
PubChem CID59604375
Molecular FormulaC27H26F2N2O5S
Molecular Weight528.58 g/mol
Exact Mass528.15
IUPAC NameN-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(C)=O)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C27H26F2N2O5S/c1-4-20-21(7-10-25(26(20)29)37(3,34)35)27(33)31-11-12-36-24-9-6-17(13-19(24)15-31)18-5-8-23(22(28)14-18)30-16(2)32/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,32)
InChIKeyZPKAAHOVJZYLFY-UHFFFAOYSA-N
XLogP4.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide (CID 59604375) is N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(C)=O)c(F)c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide?
The InChIKey is ZPKAAHOVJZYLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O5S/c1-4-20-21(7-10-25(26(20)29)37(3,34)35)27(33)31-11-12-36-24-9-6-17(13-19(24)15-31)18-5-8-23(22(28)14-18)30-16(2)32/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,32).
What are the key properties of N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide?
N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide has a molecular weight of 528.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 59604375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).