[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone

C20H23FN2OS — CID 78848999

IUPAC[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(CCSc2ccccc2F)CC1
InChIInChI=1S/C20H23FN2OS/c21-18-9-4-5-10-19(18)25-16-15-22-11-6-12-23(14-13-22)20(24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeySZQROXVTERPHOP-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.77
Rot. Bonds5

About [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 78848999) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID78848999
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(CCSc2ccccc2F)CC1
InChIInChI=1S/C20H23FN2OS/c21-18-9-4-5-10-19(18)25-16-15-22-11-6-12-23(14-13-22)20(24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeySZQROXVTERPHOP-UHFFFAOYSA-N
XLogP3.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
N-(4-fluorophenyl)-2-[4-[2-(2-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
CID 8719281
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 78848999) is [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(CCSc2ccccc2F)CC1.
What is the InChIKey of [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is SZQROXVTERPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c21-18-9-4-5-10-19(18)25-16-15-22-11-6-12-23(14-13-22)20(24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 358.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluorophenyl)sulfanylethyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 78848999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).