[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

C16H18FNO3 — CID 62968877

IUPAC[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCCO)c(F)c1)N1CCCOCC1
InChIInChI=1S/C16H18FNO3/c17-15-12-14(6-5-13(15)4-1-2-9-19)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2
InChIKeyKEGHHSFXAIHKHF-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.42
Rot. Bonds2

About [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone

[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62968877) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62968877
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(C#CCCO)c(F)c1)N1CCCOCC1
InChIInChI=1S/C16H18FNO3/c17-15-12-14(6-5-13(15)4-1-2-9-19)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2
InChIKeyKEGHHSFXAIHKHF-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.42
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

[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide
CID 80712752
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 81460197
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone (CID 62968877) is [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone is O=C(c1ccc(C#CCCO)c(F)c1)N1CCCOCC1.
What is the InChIKey of [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is KEGHHSFXAIHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-15-12-14(6-5-13(15)4-1-2-9-19)16(20)18-7-3-10-21-11-8-18/h5-6,12,19H,2-3,7-11H2.
What are the key properties of [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone?
[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 291.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62968877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).