1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone

C20H21F2NO2S — CID 90631843

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2NO2S/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2
InChIKeyQMEDTHRQQDDVAI-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.19
Rot. Bonds5

About 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone (PubChem CID 90631843) has the molecular formula C20H21F2NO2S and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
PubChem CID90631843
Molecular FormulaC20H21F2NO2S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2NO2S/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2
InChIKeyQMEDTHRQQDDVAI-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone (CID 90631843) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
The InChIKey is QMEDTHRQQDDVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2S/c21-16-6-7-18(22)17(12-16)19-8-9-23(10-11-26-19)20(24)14-25-13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone has a molecular weight of 377.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 90631843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).