2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C21H22N4O4 — CID 126925075

About 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126925075) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126925075
• Molecular Formula: C21H22N4O4
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
• SMILES: O=C(Cc1noc2ccccc12)N1CCCC1Cn1nc2c(cc1=O)COCC2
• InChI: InChI=1S/C21H22N4O4/c26-20(11-18-16-5-1-2-6-19(16)29-23-18)24-8-3-4-15(24)12-25-21(27)10-14-13-28-9-7-17(14)22-25/h1-2,5-6,10,15H,3-4,7-9,11-13H2
• InChIKey: YKROMSACUISKFL-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 90.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126925075) is 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=C(Cc1noc2ccccc12)N1CCCC1Cn1nc2c(cc1=O)COCC2.

What is the InChIKey of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The InChIKey is YKROMSACUISKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20(11-18-16-5-1-2-6-19(16)29-23-18)24-8-3-4-15(24)12-25-21(27)10-14-13-28-9-7-17(14)22-25/h1-2,5-6,10,15H,3-4,7-9,11-13H2.

What are the key properties of 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 394.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).