2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C19H19FN4O2S — CID 126925599

About 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925599) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126925599
• Molecular Formula: C19H19FN4O2S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.12
• IUPAC Name: 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: O=c1cc2c(nn1CC1CCCN1c1nc3ccc(F)cc3o1)CCSC2
• InChI: InChI=1S/C19H19FN4O2S/c20-13-3-4-16-17(9-13)26-19(21-16)23-6-1-2-14(23)10-24-18(25)8-12-11-27-7-5-15(12)22-24/h3-4,8-9,14H,1-2,5-7,10-11H2
• InChIKey: PNEXNMQSPHFRKY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 64.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925599) is 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CC1CCCN1c1nc3ccc(F)cc3o1)CCSC2.

What is the InChIKey of 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The InChIKey is PNEXNMQSPHFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-13-3-4-16-17(9-13)26-19(21-16)23-6-1-2-14(23)10-24-18(25)8-12-11-27-7-5-15(12)22-24/h3-4,8-9,14H,1-2,5-7,10-11H2.

What are the key properties of 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 386.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).