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

C16H18FNO3 — CID 62966778

IUPAC[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(C#CCO)cc2F)CCCO1
InChIInChI=1S/C16H18FNO3/c1-12-11-18(7-3-9-21-12)16(20)14-6-5-13(4-2-8-19)10-15(14)17/h5-6,10,12,19H,3,7-9,11H2,1H3
InChIKeyWHTYVBPQYHZPFO-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.42
Rot. Bonds1

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

[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62966778) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62966778
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(C#CCO)cc2F)CCCO1
InChIInChI=1S/C16H18FNO3/c1-12-11-18(7-3-9-21-12)16(20)14-6-5-13(4-2-8-19)10-15(14)17/h5-6,10,12,19H,3,7-9,11H2,1H3
InChIKeyWHTYVBPQYHZPFO-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
[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]-(1,4-thiazepan-4-yl)methanone
CID 61423333
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
(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
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methyloxolan-3-yl)benzamide
CID 82736858
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62966778) is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2ccc(C#CCO)cc2F)CCCO1.
What is the InChIKey of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is WHTYVBPQYHZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-12-11-18(7-3-9-21-12)16(20)14-6-5-13(4-2-8-19)10-15(14)17/h5-6,10,12,19H,3,7-9,11H2,1H3.
What are the key properties of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 291.32 g/mol, XLogP of 1.42, 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]-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62966778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).