1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one

C15H20FNOS — CID 90630057

IUPAC1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H20FNOS/c1-11(2)15(18)17-8-7-14(19-10-9-17)12-5-3-4-6-13(12)16/h3-6,11,14H,7-10H2,1-2H3
InChIKeyUCECHLNJAYWABX-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.49
Rot. Bonds2

About 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one (PubChem CID 90630057) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
PubChem CID90630057
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H20FNOS/c1-11(2)15(18)17-8-7-14(19-10-9-17)12-5-3-4-6-13(12)16/h3-6,11,14H,7-10H2,1-2H3
InChIKeyUCECHLNJAYWABX-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 121163657
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630266

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one (CID 90630057) is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one?
The InChIKey is UCECHLNJAYWABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-11(2)15(18)17-8-7-14(19-10-9-17)12-5-3-4-6-13(12)16/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one?
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one has a molecular weight of 281.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90630057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).