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

C16H19FN2O2 — CID 60816117

IUPAC[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C#CCO)cc2F)CC1
InChIInChI=1S/C16H19FN2O2/c1-18-7-3-8-19(10-9-18)16(21)14-6-5-13(4-2-11-20)12-15(14)17/h5-6,12,20H,3,7-11H2,1H3
InChIKeyZXYLTVBESNEXNF-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.95
Rot. Bonds1

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

[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 60816117) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID60816117
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C#CCO)cc2F)CC1
InChIInChI=1S/C16H19FN2O2/c1-18-7-3-8-19(10-9-18)16(21)14-6-5-13(4-2-11-20)12-15(14)17/h5-6,12,20H,3,7-11H2,1H3
InChIKeyZXYLTVBESNEXNF-UHFFFAOYSA-N
XLogP0.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.95
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]-(1,4-thiazepan-4-yl)methanone
CID 61423333
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[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
(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
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
(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
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 60816117) is [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(C#CCO)cc2F)CC1.
What is the InChIKey of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZXYLTVBESNEXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-18-7-3-8-19(10-9-18)16(21)14-6-5-13(4-2-11-20)12-15(14)17/h5-6,12,20H,3,7-11H2,1H3.
What are the key properties of [2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 290.34 g/mol, XLogP of 0.95, 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]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 60816117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).