(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one

C16H24N4O2 — CID 95286671

IUPAC(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@H]1N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H24N4O2/c21-16-13(7-10-22-16)19-8-4-5-12(11-19)15-18-17-14-6-2-1-3-9-20(14)15/h12-13H,1-11H2/t12-,13-/m1/s1
InChIKeyZMOHZRYJUATDGX-CHWSQXEVSA-N
MW304.39 g/mol
LogP1.50
Rot. Bonds2

About (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one

(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one (PubChem CID 95286671) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one
PubChem CID95286671
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@H]1N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C16H24N4O2/c21-16-13(7-10-22-16)19-8-4-5-12(11-19)15-18-17-14-6-2-1-3-9-20(14)15/h12-13H,1-11H2/t12-,13-/m1/s1
InChIKeyZMOHZRYJUATDGX-CHWSQXEVSA-N
XLogP1.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one with MolForge

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Related Compounds

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
3-(oxolan-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine
CID 166264357
3-[(3S)-3-methylpiperidin-1-yl]oxolan-2-one
CID 130643681
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
CID 78898781
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
3-[(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 97185106
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
(3R)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080644
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one?
The IUPAC name of (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one (CID 95286671) is (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one is O=C1OCC[C@H]1N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one?
The InChIKey is ZMOHZRYJUATDGX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24N4O2/c21-16-13(7-10-22-16)19-8-4-5-12(11-19)15-18-17-14-6-2-1-3-9-20(14)15/h12-13H,1-11H2/t12-,13-/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one?
(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one has a molecular weight of 304.39 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one is sourced from PubChem (CID 95286671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).