N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

C18H19N5O2 — CID 166252921

IUPACN-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)C3CCc4nncn4CC3)cc12
InChIInChI=1S/C18H19N5O2/c1-11-8-17(24)21-15-4-3-13(9-14(11)15)20-18(25)12-2-5-16-22-19-10-23(16)7-6-12/h3-4,8-10,12H,2,5-7H2,1H3,(H,20,25)(H,21,24)
InChIKeyJAIKMWPMDBJRQH-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.02
Rot. Bonds2

About N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide (PubChem CID 166252921) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
PubChem CID166252921
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)C3CCc4nncn4CC3)cc12
InChIInChI=1S/C18H19N5O2/c1-11-8-17(24)21-15-4-3-13(9-14(11)15)20-18(25)12-2-5-16-22-19-10-23(16)7-6-12/h3-4,8-10,12H,2,5-7H2,1H3,(H,20,25)(H,21,24)
InChIKeyJAIKMWPMDBJRQH-UHFFFAOYSA-N
XLogP2.02
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The IUPAC name of N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide (CID 166252921) is N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide.
What is the SMILES notation for N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The canonical SMILES for N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide is Cc1cc(=O)[nH]c2ccc(NC(=O)C3CCc4nncn4CC3)cc12.
What is the InChIKey of N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
The InChIKey is JAIKMWPMDBJRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-8-17(24)21-15-4-3-13(9-14(11)15)20-18(25)12-2-5-16-22-19-10-23(16)7-6-12/h3-4,8-10,12H,2,5-7H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide?
N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide is sourced from PubChem (CID 166252921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).