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

C20H31N5O2 — CID 30882049

IUPAC1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N5O2/c26-18-8-4-2-5-11-24(18)15-19(27)23-13-9-16(10-14-23)20-22-21-17-7-3-1-6-12-25(17)20/h16H,1-15H2
InChIKeyHRHUHSKNHCYNDO-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.11
Rot. Bonds3

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

1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 30882049) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
PubChem CID30882049
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N5O2/c26-18-8-4-2-5-11-24(18)15-19(27)23-13-9-16(10-14-23)20-22-21-17-7-3-1-6-12-25(17)20/h16H,1-15H2
InChIKeyHRHUHSKNHCYNDO-UHFFFAOYSA-N
XLogP2.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one (CID 30882049) is 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one is O=C(CN1CCCCCC1=O)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is HRHUHSKNHCYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c26-18-8-4-2-5-11-24(18)15-19(27)23-13-9-16(10-14-23)20-22-21-17-7-3-1-6-12-25(17)20/h16H,1-15H2.
What are the key properties of 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?
1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 30882049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).