7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C17H23N5O5 — CID 91910649

IUPAC7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(C(=O)c1ccc(OC)nc1OC)CC2
InChIInChI=1S/C17H23N5O5/c1-25-11-10-22-17(24)21-9-8-20(7-6-13(21)19-22)16(23)12-4-5-14(26-2)18-15(12)27-3/h4-5H,6-11H2,1-3H3
InChIKeyAUNCDAHJKHOZMD-UHFFFAOYSA-N
MW377.40 g/mol
LogP-0.20
Rot. Bonds6

About 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910649) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910649
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(C(=O)c1ccc(OC)nc1OC)CC2
InChIInChI=1S/C17H23N5O5/c1-25-11-10-22-17(24)21-9-8-20(7-6-13(21)19-22)16(23)12-4-5-14(26-2)18-15(12)27-3/h4-5H,6-11H2,1-3H3
InChIKeyAUNCDAHJKHOZMD-UHFFFAOYSA-N
XLogP-0.20
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910649) is 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COCCn1nc2n(c1=O)CCN(C(=O)c1ccc(OC)nc1OC)CC2.
What is the InChIKey of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is AUNCDAHJKHOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-25-11-10-22-17(24)21-9-8-20(7-6-13(21)19-22)16(23)12-4-5-14(26-2)18-15(12)27-3/h4-5H,6-11H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 377.40 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).