2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

C19H32N6O — CID 110260214

IUPAC2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCc2nnc(C3CCCNC3)n2CC1
InChIInChI=1S/C19H32N6O/c26-18(15-23-9-3-1-2-4-10-23)24-11-7-17-21-22-19(25(17)13-12-24)16-6-5-8-20-14-16/h16,20H,1-15H2
InChIKeyQREZMHQCRVMBCH-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.01
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (PubChem CID 110260214) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
PubChem CID110260214
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCc2nnc(C3CCCNC3)n2CC1
InChIInChI=1S/C19H32N6O/c26-18(15-23-9-3-1-2-4-10-23)24-11-7-17-21-22-19(25(17)13-12-24)16-6-5-8-20-14-16/h16,20H,1-15H2
InChIKeyQREZMHQCRVMBCH-UHFFFAOYSA-N
XLogP1.01
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (CID 110260214) is 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is O=C(CN1CCCCCC1)N1CCc2nnc(C3CCCNC3)n2CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The InChIKey is QREZMHQCRVMBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c26-18(15-23-9-3-1-2-4-10-23)24-11-7-17-21-22-19(25(17)13-12-24)16-6-5-8-20-14-16/h16,20H,1-15H2.
What are the key properties of 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 360.51 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 110260214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).