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

C21H26N4O3 — CID 134002988

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H26N4O3/c26-21(18-14-27-16-8-3-4-9-17(16)28-18)24-11-6-7-15(13-24)20-23-22-19-10-2-1-5-12-25(19)20/h3-4,8-9,15,18H,1-2,5-7,10-14H2
InChIKeyLDQAUVAQLDNARQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.55
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 134002988) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID134002988
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H26N4O3/c26-21(18-14-27-16-8-3-4-9-17(16)28-18)24-11-6-7-15(13-24)20-23-22-19-10-2-1-5-12-25(19)20/h3-4,8-9,15,18H,1-2,5-7,10-14H2
InChIKeyLDQAUVAQLDNARQ-UHFFFAOYSA-N
XLogP2.55
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[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 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 134002988) is 2,3-dihydro-1,4-benzodioxin-3-yl-[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 2,3-dihydro-1,4-benzodioxin-3-yl-[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 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is LDQAUVAQLDNARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-21(18-14-27-16-8-3-4-9-17(16)28-18)24-11-6-7-15(13-24)20-23-22-19-10-2-1-5-12-25(19)20/h3-4,8-9,15,18H,1-2,5-7,10-14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[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 382.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[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 134002988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).