2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C19H22N6O3 — CID 47023652

IUPAC2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESCN(Cc1nnc2n1CCCCC2)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C19H22N6O3/c1-23(11-16-22-21-15-9-3-2-6-10-24(15)16)17(26)12-25-14-8-5-4-7-13(14)18(27)20-19(25)28/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,20,27,28)
InChIKeyVCRWARBQURDPBW-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.67
Rot. Bonds4

About 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 47023652) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID47023652
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESCN(Cc1nnc2n1CCCCC2)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C19H22N6O3/c1-23(11-16-22-21-15-9-3-2-6-10-24(15)16)17(26)12-25-14-8-5-4-7-13(14)18(27)20-19(25)28/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,20,27,28)
InChIKeyVCRWARBQURDPBW-UHFFFAOYSA-N
XLogP0.67
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 47023652) is 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is CN(Cc1nnc2n1CCCCC2)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21.
What is the InChIKey of 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is VCRWARBQURDPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-23(11-16-22-21-15-9-3-2-6-10-24(15)16)17(26)12-25-14-8-5-4-7-13(14)18(27)20-19(25)28/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,20,27,28).
What are the key properties of 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 382.42 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 47023652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).