N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide

C16H19FN2O2 — CID 79157683

IUPACN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(C#CCO)c(F)c1)N1CCCCCC1
InChIInChI=1S/C16H19FN2O2/c17-15-12-14(8-7-13(15)6-5-11-20)18-16(21)19-9-3-1-2-4-10-19/h7-8,12,20H,1-4,9-11H2,(H,18,21)
InChIKeyAZYZXVNPSNHJMD-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.58
Rot. Bonds1

About N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide

N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide (PubChem CID 79157683) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide
PubChem CID79157683
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(C#CCO)c(F)c1)N1CCCCCC1
InChIInChI=1S/C16H19FN2O2/c17-15-12-14(8-7-13(15)6-5-11-20)18-16(21)19-9-3-1-2-4-10-19/h7-8,12,20H,1-4,9-11H2,(H,18,21)
InChIKeyAZYZXVNPSNHJMD-UHFFFAOYSA-N
XLogP2.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]morpholine-4-carboxamide
CID 79153035
2-cyclopentyl-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 65434302
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methoxyacetamide
CID 65432741
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 71970733
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 65433326
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65434492

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide (CID 79157683) is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide is O=C(Nc1ccc(C#CCO)c(F)c1)N1CCCCCC1.
What is the InChIKey of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide?
The InChIKey is AZYZXVNPSNHJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-15-12-14(8-7-13(15)6-5-11-20)18-16(21)19-9-3-1-2-4-10-19/h7-8,12,20H,1-4,9-11H2,(H,18,21).
What are the key properties of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide?
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 79157683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).