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

C18H17FINOS — CID 121163652

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H17FINOS/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
InChIKeyRPQCYRPUQFQBNX-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.75
Rot. Bonds2

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

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone (PubChem CID 121163652) has the molecular formula C18H17FINOS and a molecular weight of 441.31 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
PubChem CID121163652
Molecular FormulaC18H17FINOS
Molecular Weight441.31 g/mol
Exact Mass441.01
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H17FINOS/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
InChIKeyRPQCYRPUQFQBNX-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone (CID 121163652) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone?
The InChIKey is RPQCYRPUQFQBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FINOS/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.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone has a molecular weight of 441.31 g/mol, XLogP of 4.75, 2 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-iodophenyl)methanone is sourced from PubChem (CID 121163652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).