(3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H17N5O3 — CID 51893848

About (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51893848) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 51893848
• Molecular Formula: C21H17N5O3
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.13
• IUPAC Name: (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1nnc2ccc(-c3cccc(NC(=O)[C@H]4COc5ccccc5O4)c3)nn12
• InChI: InChI=1S/C21H17N5O3/c1-13-23-24-20-10-9-16(25-26(13)20)14-5-4-6-15(11-14)22-21(27)19-12-28-17-7-2-3-8-18(17)29-19/h2-11,19H,12H2,1H3,(H,22,27)/t19-/m1/s1
• InChIKey: WOEAXNYZLAFCRR-LJQANCHMSA-N
• XLogP: 2.88
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.40
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51893848) is (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nnc2ccc(-c3cccc(NC(=O)[C@H]4COc5ccccc5O4)c3)nn12.

What is the InChIKey of (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WOEAXNYZLAFCRR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-23-24-20-10-9-16(25-26(13)20)14-5-4-6-15(11-14)22-21(27)19-12-28-17-7-2-3-8-18(17)29-19/h2-11,19H,12H2,1H3,(H,22,27)/t19-/m1/s1.

What are the key properties of (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51893848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).