[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C16H17FN2O2 — CID 66369348

IUPAC[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C16H17FN2O2/c17-15-8-11(2-1-7-18)3-6-14(15)16(20)19-9-12-4-5-13(10-19)21-12/h3,6,8,12-13H,4-5,7,9-10,18H2
InChIKeyBIURHURCSJCUKS-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.14
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 66369348) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID66369348
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C16H17FN2O2/c17-15-8-11(2-1-7-18)3-6-14(15)16(20)19-9-12-4-5-13(10-19)21-12/h3,6,8,12-13H,4-5,7,9-10,18H2
InChIKeyBIURHURCSJCUKS-UHFFFAOYSA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959899
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
[2-(2-aminoethyl)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371214
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 66369348) is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is NCC#Cc1ccc(C(=O)N2CC3CCC(C2)O3)c(F)c1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is BIURHURCSJCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-15-8-11(2-1-7-18)3-6-14(15)16(20)19-9-12-4-5-13(10-19)21-12/h3,6,8,12-13H,4-5,7,9-10,18H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 288.32 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 66369348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).