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

C14H16FN5O2 — CID 131683025

IUPAC2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESO=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1
InChIInChI=1S/C14H16FN5O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20/h2-3,7,21H,1,4-6,8-9H2
InChIKeyNDYKRWBGEPJBDU-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.28
Rot. Bonds3

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

2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 131683025) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID131683025
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESO=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1
InChIInChI=1S/C14H16FN5O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20/h2-3,7,21H,1,4-6,8-9H2
InChIKeyNDYKRWBGEPJBDU-UHFFFAOYSA-N
XLogP0.28
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[5-(Pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
CID 97413546
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
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
1-(4,6,7,8-Tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 138024297
2-(5-Fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155869867
2,2-Difluoro-1-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]-2-(3-methyl-2-pyridinyl)ethanone
CID 166205774
[5-(3-pyridin-2-ylpropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91763585
N-[[(7S)-3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]-2-pyridin-2-ylacetamide
CID 97469400
N-[[(7R)-3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]-2-pyridin-2-ylacetamide
CID 97469401
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide
CID 131644428

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 131683025) is 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is O=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is NDYKRWBGEPJBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20/h2-3,7,21H,1,4-6,8-9H2.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 305.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 131683025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).