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

C18H28N4O — CID 31403119

IUPACcyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H28N4O/c23-18(14-7-3-4-8-14)21-11-6-9-15(13-21)17-20-19-16-10-2-1-5-12-22(16)17/h14-15H,1-13H2/t15-/m1/s1
InChIKeyOVZNATRANUMAIQ-OAHLLOKOSA-N
MW316.45 g/mol
LogP2.90
Rot. Bonds2

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

cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 31403119) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID31403119
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Namecyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H28N4O/c23-18(14-7-3-4-8-14)21-11-6-9-15(13-21)17-20-19-16-10-2-1-5-12-22(16)17/h14-15H,1-13H2/t15-/m1/s1
InChIKeyOVZNATRANUMAIQ-OAHLLOKOSA-N
XLogP2.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 31403119) is cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(C1CCCC1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is OVZNATRANUMAIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N4O/c23-18(14-7-3-4-8-14)21-11-6-9-15(13-21)17-20-19-16-10-2-1-5-12-22(16)17/h14-15H,1-13H2/t15-/m1/s1.
What are the key properties of cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 316.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 31403119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).