1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone

C19H19ClFNOS — CID 99878582

IUPAC1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClFNOS/c20-16-7-3-2-6-15(16)18-9-10-22(11-12-24-18)19(23)13-14-5-1-4-8-17(14)21/h1-8,18H,9-13H2/t18-/m0/s1
InChIKeyGBWMGMPJNUBMNM-SFHVURJKSA-N
MW363.89 g/mol
LogP4.73
Rot. Bonds3

About 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone

1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 99878582) has the molecular formula C19H19ClFNOS and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
PubChem CID99878582
Molecular FormulaC19H19ClFNOS
Molecular Weight363.89 g/mol
Exact Mass363.09
IUPAC Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClFNOS/c20-16-7-3-2-6-15(16)18-9-10-22(11-12-24-18)19(23)13-14-5-1-4-8-17(14)21/h1-8,18H,9-13H2/t18-/m0/s1
InChIKeyGBWMGMPJNUBMNM-SFHVURJKSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone (CID 99878582) is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is GBWMGMPJNUBMNM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19ClFNOS/c20-16-7-3-2-6-15(16)18-9-10-22(11-12-24-18)19(23)13-14-5-1-4-8-17(14)21/h1-8,18H,9-13H2/t18-/m0/s1.
What are the key properties of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone?
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 363.89 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 99878582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).