2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

C16H21N5O2 — CID 94069844

IUPAC2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2
InChIInChI=1S/C16H21N5O2/c1-12(16-19-18-13-7-3-2-5-10-21(13)16)17-14(22)11-20-9-6-4-8-15(20)23/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,17,22)/t12-/m0/s1
InChIKeyVSVJHZSTYZDLPZ-LBPRGKRZSA-N
MW315.38 g/mol
LogP1.04
Rot. Bonds4

About 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (PubChem CID 94069844) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
PubChem CID94069844
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2
InChIInChI=1S/C16H21N5O2/c1-12(16-19-18-13-7-3-2-5-10-21(13)16)17-14(22)11-20-9-6-4-8-15(20)23/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,17,22)/t12-/m0/s1
InChIKeyVSVJHZSTYZDLPZ-LBPRGKRZSA-N
XLogP1.04
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (CID 94069844) is 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is C[C@H](NC(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2.
What is the InChIKey of 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The InChIKey is VSVJHZSTYZDLPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12(16-19-18-13-7-3-2-5-10-21(13)16)17-14(22)11-20-9-6-4-8-15(20)23/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,17,22)/t12-/m0/s1.
What are the key properties of 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide has a molecular weight of 315.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1-pyridinyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is sourced from PubChem (CID 94069844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).