N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

C24H26F2N6O3 — CID 70802923

IUPACN-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCCOc1cc(N2CCC(=O)N(CC(=O)Nc3ccc(F)c(F)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H26F2N6O3/c1-3-35-22-13-18(5-7-21(22)32-15-27-16(2)29-32)30-9-8-24(34)31(11-10-30)14-23(33)28-17-4-6-19(25)20(26)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeySMKVHCDOEMSWLG-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.93
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (PubChem CID 70802923) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
PubChem CID70802923
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC NameN-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCCOc1cc(N2CCC(=O)N(CC(=O)Nc3ccc(F)c(F)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H26F2N6O3/c1-3-35-22-13-18(5-7-21(22)32-15-27-16(2)29-32)30-9-8-24(34)31(11-10-30)14-23(33)28-17-4-6-19(25)20(26)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeySMKVHCDOEMSWLG-UHFFFAOYSA-N
XLogP2.93
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-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-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
CID 88982836
N-(3,4-difluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 29325843
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
CID 70803012
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 70803006
N-(3-fluoro-4-methylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9210623
N-(3,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688906
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988165
2-(4-aminopiperidin-1-yl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738459
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 121063521
N-(3,4-difluorophenyl)-2-[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1-yl]acetamide
CID 53051316

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (CID 70802923) is N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is CCOc1cc(N2CCC(=O)N(CC(=O)Nc3ccc(F)c(F)c3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The InChIKey is SMKVHCDOEMSWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-3-35-22-13-18(5-7-21(22)32-15-27-16(2)29-32)30-9-8-24(34)31(11-10-30)14-23(33)28-17-4-6-19(25)20(26)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,28,33).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide has a molecular weight of 484.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 70802923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).