[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone

C19H19ClFNO2S — CID 99878670

IUPAC[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)cc1F
InChIInChI=1S/C19H19ClFNO2S/c1-24-17-7-6-13(12-16(17)21)19(23)22-9-8-18(25-11-10-22)14-4-2-3-5-15(14)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1
InChIKeyBCNQATYSCDSWCK-GOSISDBHSA-N
MW379.88 g/mol
LogP4.81
Rot. Bonds3

About [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 99878670) has the molecular formula C19H19ClFNO2S and a molecular weight of 379.88 g/mol. Its IUPAC name is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID99878670
Molecular FormulaC19H19ClFNO2S
Molecular Weight379.88 g/mol
Exact Mass379.08
IUPAC Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)cc1F
InChIInChI=1S/C19H19ClFNO2S/c1-24-17-7-6-13(12-16(17)21)19(23)22-9-8-18(25-11-10-22)14-4-2-3-5-15(14)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1
InChIKeyBCNQATYSCDSWCK-GOSISDBHSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
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
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90629806
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 99878670) is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)cc1F.
What is the InChIKey of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is BCNQATYSCDSWCK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClFNO2S/c1-24-17-7-6-13(12-16(17)21)19(23)22-9-8-18(25-11-10-22)14-4-2-3-5-15(14)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1.
What are the key properties of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 379.88 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 99878670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).