1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one

C22H26FNOS — CID 121163662

IUPAC1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C22H26FNOS/c23-20-12-6-5-11-19(20)21-14-15-24(16-17-26-21)22(25)13-7-4-10-18-8-2-1-3-9-18/h1-3,5-6,8-9,11-12,21H,4,7,10,13-17H2
InChIKeyOSNVJLBFMSOTDA-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.25
Rot. Bonds6

About 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one (PubChem CID 121163662) has the molecular formula C22H26FNOS and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
PubChem CID121163662
Molecular FormulaC22H26FNOS
Molecular Weight371.52 g/mol
Exact Mass371.17
IUPAC Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C22H26FNOS/c23-20-12-6-5-11-19(20)21-14-15-24(16-17-26-21)22(25)13-7-4-10-18-8-2-1-3-9-18/h1-3,5-6,8-9,11-12,21H,4,7,10,13-17H2
InChIKeyOSNVJLBFMSOTDA-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 90630039
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 121163817
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
4-[4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
CID 94701076
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one (CID 121163662) is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one is O=C(CCCCc1ccccc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one?
The InChIKey is OSNVJLBFMSOTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNOS/c23-20-12-6-5-11-19(20)21-14-15-24(16-17-26-21)22(25)13-7-4-10-18-8-2-1-3-9-18/h1-3,5-6,8-9,11-12,21H,4,7,10,13-17H2.
What are the key properties of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one?
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one has a molecular weight of 371.52 g/mol, XLogP of 5.25, 6 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]-5-phenylpentan-1-one is sourced from PubChem (CID 121163662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).