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

C16H18FNO2S — CID 61423382

IUPAC[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCCO)cc1F)N1CCCSCC1
InChIInChI=1S/C16H18FNO2S/c17-15-12-13(4-1-2-9-19)5-6-14(15)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2
InChIKeyJESAVHORPDEIBD-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.14
Rot. Bonds2

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

[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 61423382) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID61423382
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCCO)cc1F)N1CCCSCC1
InChIInChI=1S/C16H18FNO2S/c17-15-12-13(4-1-2-9-19)5-6-14(15)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2
InChIKeyJESAVHORPDEIBD-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone (CID 61423382) is [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone is O=C(c1ccc(C#CCCO)cc1F)N1CCCSCC1.
What is the InChIKey of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is JESAVHORPDEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-15-12-13(4-1-2-9-19)5-6-14(15)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2.
What are the key properties of [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone?
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 307.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 61423382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).