[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone

C21H30FNOS — CID 121163657

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)N2CCSC(c3ccccc3F)CC2)CC1
InChIInChI=1S/C21H30FNOS/c1-15(2)16-7-9-17(10-8-16)21(24)23-12-11-20(25-14-13-23)18-5-3-4-6-19(18)22/h3-6,15-17,20H,7-14H2,1-2H3
InChIKeyHUIDJKNZTWIGAG-UHFFFAOYSA-N
MW363.54 g/mol
LogP5.29
Rot. Bonds3

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone (PubChem CID 121163657) has the molecular formula C21H30FNOS and a molecular weight of 363.54 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
PubChem CID121163657
Molecular FormulaC21H30FNOS
Molecular Weight363.54 g/mol
Exact Mass363.20
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)N2CCSC(c3ccccc3F)CC2)CC1
InChIInChI=1S/C21H30FNOS/c1-15(2)16-7-9-17(10-8-16)21(24)23-12-11-20(25-14-13-23)18-5-3-4-6-19(18)22/h3-6,15-17,20H,7-14H2,1-2H3
InChIKeyHUIDJKNZTWIGAG-UHFFFAOYSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630182
[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
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone (CID 121163657) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone is CC(C)C1CCC(C(=O)N2CCSC(c3ccccc3F)CC2)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone?
The InChIKey is HUIDJKNZTWIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNOS/c1-15(2)16-7-9-17(10-8-16)21(24)23-12-11-20(25-14-13-23)18-5-3-4-6-19(18)22/h3-6,15-17,20H,7-14H2,1-2H3.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone has a molecular weight of 363.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone is sourced from PubChem (CID 121163657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).