2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C17H17N5O2 — CID 110197875

IUPAC2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc3ccccc3n1)CC2
InChIInChI=1S/C17H17N5O2/c1-20-17(24)22-11-10-21(9-8-15(22)19-20)16(23)14-7-6-12-4-2-3-5-13(12)18-14/h2-7H,8-11H2,1H3
InChIKeyHEDXBAZTJUMJLQ-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.83
Rot. Bonds1

About 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197875) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197875
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc3ccccc3n1)CC2
InChIInChI=1S/C17H17N5O2/c1-20-17(24)22-11-10-21(9-8-15(22)19-20)16(23)14-7-6-12-4-2-3-5-13(12)18-14/h2-7H,8-11H2,1H3
InChIKeyHEDXBAZTJUMJLQ-UHFFFAOYSA-N
XLogP0.83
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Related Compounds

1-(quinoline-2-carbonyl)piperidin-4-one
CID 2556285
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 122336357
(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)-quinolin-2-ylmethanone
CID 146457223
(4-fluorophenyl)-[4-(quinoline-2-carbonyl)piperazin-1-yl]methanone
CID 38388017
N,N-diethyl-4-(quinoline-2-carbonyl)piperazine-1-sulfonamide
CID 17492386
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
N-methyl-N-[1-(quinoline-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 48734257
[4-(3-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 2023384
(4-pyridin-2-ylpiperazin-1-yl)-quinolin-2-ylmethanone
CID 3691532
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-quinolin-2-ylmethanone
CID 9228414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197875) is 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(C(=O)c1ccc3ccccc3n1)CC2.
What is the InChIKey of 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is HEDXBAZTJUMJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-20-17(24)22-11-10-21(9-8-15(22)19-20)16(23)14-7-6-12-4-2-3-5-13(12)18-14/h2-7H,8-11H2,1H3.
What are the key properties of 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 323.36 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(quinoline-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).