3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

C18H20FN3O3 — CID 154769463

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cc(F)cc3c2OCOC3)N=N1
InChIInChI=1S/C18H20FN3O3/c1-2-3-6-18(21-22-18)7-4-16(23)20-8-5-13-9-15(19)10-14-11-24-12-25-17(13)14/h1,9-10H,3-8,11-12H2,(H,20,23)
InChIKeyNBIYQWISHXMHKY-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.71
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (PubChem CID 154769463) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
PubChem CID154769463
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cc(F)cc3c2OCOC3)N=N1
InChIInChI=1S/C18H20FN3O3/c1-2-3-6-18(21-22-18)7-4-16(23)20-8-5-13-9-15(19)10-14-11-24-12-25-17(13)14/h1,9-10H,3-8,11-12H2,(H,20,23)
InChIKeyNBIYQWISHXMHKY-UHFFFAOYSA-N
XLogP2.71
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 60547529
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 86800820
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
CID 60513103
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 55841751
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55842265
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (CID 154769463) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCc2cc(F)cc3c2OCOC3)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The InChIKey is NBIYQWISHXMHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-2-3-6-18(21-22-18)7-4-16(23)20-8-5-13-9-15(19)10-14-11-24-12-25-17(13)14/h1,9-10H,3-8,11-12H2,(H,20,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide has a molecular weight of 345.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is sourced from PubChem (CID 154769463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).