2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C16H17FN2O2 — CID 80716084

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C16H17FN2O2/c17-11-3-5-13(10(8-11)2-1-7-18)16(20)19-14-9-12-4-6-15(14)21-12/h3,5,8,12,14-15H,4,6-7,9,18H2,(H,19,20)
InChIKeyFFVJGQHRDDTMIC-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.19
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80716084) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80716084
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNCC#Cc1cc(F)ccc1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C16H17FN2O2/c17-11-3-5-13(10(8-11)2-1-7-18)16(20)19-14-9-12-4-6-15(14)21-12/h3,5,8,12,14-15H,4,6-7,9,18H2,(H,19,20)
InChIKeyFFVJGQHRDDTMIC-UHFFFAOYSA-N
XLogP1.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 81111849
4-fluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 112702474
2-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80602019
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80721102
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-oxopiperidin-3-yl)benzamide
CID 62092644
N-cyclobutyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62416791
2-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)benzamide
CID 80711997
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035
2-[3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)furan-2-yl]acetic acid
CID 114217845
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65480491

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80716084) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is NCC#Cc1cc(F)ccc1C(=O)NC1CC2CCC1O2.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is FFVJGQHRDDTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-11-3-5-13(10(8-11)2-1-7-18)16(20)19-14-9-12-4-6-15(14)21-12/h3,5,8,12,14-15H,4,6-7,9,18H2,(H,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 288.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80716084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).