2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C17H20FN5O2 — CID 131682048

IUPAC2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESC=CCOCc1nnn2c1CN(C(=O)Cc1ccc(F)cn1)CCC2
InChIInChI=1S/C17H20FN5O2/c1-2-8-25-12-15-16-11-22(6-3-7-23(16)21-20-15)17(24)9-14-5-4-13(18)10-19-14/h2,4-5,10H,1,3,6-9,11-12H2
InChIKeyIEWJJBCMDYMHNJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.49
Rot. Bonds6

About 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 131682048) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID131682048
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESC=CCOCc1nnn2c1CN(C(=O)Cc1ccc(F)cn1)CCC2
InChIInChI=1S/C17H20FN5O2/c1-2-8-25-12-15-16-11-22(6-3-7-23(16)21-20-15)17(24)9-14-5-4-13(18)10-19-14/h2,4-5,10H,1,3,6-9,11-12H2
InChIKeyIEWJJBCMDYMHNJ-UHFFFAOYSA-N
XLogP1.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone with MolForge

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Related Compounds

3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97405205
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluoro-4-pyridinyl)methanone
CID 129555752
1-[3-[(Dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131682077
2-(5-fluoro-2-pyridinyl)-1-[3-(methoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131683008
2-(5-Fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 131683025
2-[[5-[2-(5-fluoro-2-pyridinyl)acetyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methoxy]-N,N-dimethylacetamide
CID 131683462
(1-Fluorocyclobutyl)-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131685212
1-(4,6,7,8-Tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 138024297
3-(Cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
[3-(Cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842100
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155854172

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 131682048) is 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is C=CCOCc1nnn2c1CN(C(=O)Cc1ccc(F)cn1)CCC2.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is IEWJJBCMDYMHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-2-8-25-12-15-16-11-22(6-3-7-23(16)21-20-15)17(24)9-14-5-4-13(18)10-19-14/h2,4-5,10H,1,3,6-9,11-12H2.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 345.38 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 131682048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).