[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone

C18H17ClFNOS — CID 99884258

IUPAC[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C18H17ClFNOS/c19-16-4-2-1-3-15(16)17-9-10-21(11-12-23-17)18(22)13-5-7-14(20)8-6-13/h1-8,17H,9-12H2/t17-/m1/s1
InChIKeyIFPINRBZLVIPSI-QGZVFWFLSA-N
MW349.86 g/mol
LogP4.80
Rot. Bonds2

About [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone (PubChem CID 99884258) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
PubChem CID99884258
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C18H17ClFNOS/c19-16-4-2-1-3-15(16)17-9-10-21(11-12-23-17)18(22)13-5-7-14(20)8-6-13/h1-8,17H,9-12H2/t17-/m1/s1
InChIKeyIFPINRBZLVIPSI-QGZVFWFLSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone (CID 99884258) is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCS[C@@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is IFPINRBZLVIPSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17ClFNOS/c19-16-4-2-1-3-15(16)17-9-10-21(11-12-23-17)18(22)13-5-7-14(20)8-6-13/h1-8,17H,9-12H2/t17-/m1/s1.
What are the key properties of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone?
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 349.86 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 99884258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).