3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one

C17H23F2N3O — CID 167776428

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC3CCC(F)(F)CC32)N=N1
InChIInChI=1S/C17H23F2N3O/c1-2-3-8-17(20-21-17)10-7-15(23)22-11-4-5-13-6-9-16(18,19)12-14(13)22/h1,13-14H,3-12H2
InChIKeyJREPVURJXRGSMS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.77
Rot. Bonds5

About 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one (PubChem CID 167776428) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
PubChem CID167776428
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCC3CCC(F)(F)CC32)N=N1
InChIInChI=1S/C17H23F2N3O/c1-2-3-8-17(20-21-17)10-7-15(23)22-11-4-5-13-6-9-16(18,19)12-14(13)22/h1,13-14H,3-12H2
InChIKeyJREPVURJXRGSMS-UHFFFAOYSA-N
XLogP3.77
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one with MolForge

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 166417894
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 146152956
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 167900470

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one (CID 167776428) is 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCCC3CCC(F)(F)CC32)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one?
The InChIKey is JREPVURJXRGSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-2-3-8-17(20-21-17)10-7-15(23)22-11-4-5-13-6-9-16(18,19)12-14(13)22/h1,13-14H,3-12H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one is sourced from PubChem (CID 167776428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).