[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone

C15H16FNO2S — CID 61423333

IUPAC[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCO)cc1F)N1CCCSCC1
InChIInChI=1S/C15H16FNO2S/c16-14-11-12(3-1-8-18)4-5-13(14)15(19)17-6-2-9-20-10-7-17/h4-5,11,18H,2,6-10H2
InChIKeyYNAGTPYACWLUIY-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.75
Rot. Bonds1

About [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone

[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 61423333) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID61423333
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCO)cc1F)N1CCCSCC1
InChIInChI=1S/C15H16FNO2S/c16-14-11-12(3-1-8-18)4-5-13(14)15(19)17-6-2-9-20-10-7-17/h4-5,11,18H,2,6-10H2
InChIKeyYNAGTPYACWLUIY-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 83220602
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone (CID 61423333) is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone is O=C(c1ccc(C#CCO)cc1F)N1CCCSCC1.
What is the InChIKey of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is YNAGTPYACWLUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-11-12(3-1-8-18)4-5-13(14)15(19)17-6-2-9-20-10-7-17/h4-5,11,18H,2,6-10H2.
What are the key properties of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 293.36 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 61423333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).