2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C21H23F3N2O2 — CID 139599796

IUPAC2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H23F3N2O2/c1-28-20-6-4-17(22)13-16(20)14-25-7-2-8-26(10-9-25)21(27)12-15-3-5-18(23)19(24)11-15/h3-6,11,13H,2,7-10,12,14H2,1H3
InChIKeyARZCZNNNXRSKGQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.39
Rot. Bonds5

About 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 139599796) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID139599796
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H23F3N2O2/c1-28-20-6-4-17(22)13-16(20)14-25-7-2-8-26(10-9-25)21(27)12-15-3-5-18(23)19(24)11-15/h3-6,11,13H,2,7-10,12,14H2,1H3
InChIKeyARZCZNNNXRSKGQ-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 139599796) is 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(F)cc1CN1CCCN(C(=O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ARZCZNNNXRSKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-28-20-6-4-17(22)13-16(20)14-25-7-2-8-26(10-9-25)21(27)12-15-3-5-18(23)19(24)11-15/h3-6,11,13H,2,7-10,12,14H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 392.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 139599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).