7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

C18H28N6O2 — CID 77081164

IUPAC7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCN1CCCNC(=O)C12CCN(C(=O)c1nnc3n1CCCCC3)CC2
InChIInChI=1S/C18H28N6O2/c1-22-10-5-9-19-17(26)18(22)7-12-23(13-8-18)16(25)15-21-20-14-6-3-2-4-11-24(14)15/h2-13H2,1H3,(H,19,26)
InChIKeyPBQRGASNIJFFGB-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.43
Rot. Bonds1

About 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 77081164) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID77081164
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCN1CCCNC(=O)C12CCN(C(=O)c1nnc3n1CCCCC3)CC2
InChIInChI=1S/C18H28N6O2/c1-22-10-5-9-19-17(26)18(22)7-12-23(13-8-18)16(25)15-21-20-14-6-3-2-4-11-24(14)15/h2-13H2,1H3,(H,19,26)
InChIKeyPBQRGASNIJFFGB-UHFFFAOYSA-N
XLogP0.43
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one with MolForge

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Related Compounds

3-(2,5-dimethylfuran-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 86285979
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713843
3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 72839296
7-methyl-3-(quinoline-8-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56738764
7-methyl-3-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 70708559
3-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56753419
3-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77078755
9-[2-(azocan-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56738774
4-ethyl-3-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50963552
3-(2-indazol-2-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746464
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 77081164) is 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is CN1CCCNC(=O)C12CCN(C(=O)c1nnc3n1CCCCC3)CC2.
What is the InChIKey of 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is PBQRGASNIJFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-22-10-5-9-19-17(26)18(22)7-12-23(13-8-18)16(25)15-21-20-14-6-3-2-4-11-24(14)15/h2-13H2,1H3,(H,19,26).
What are the key properties of 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 360.46 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 77081164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).