4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one

C30H27FN4O2S — CID 176701414

About 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one

4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one (PubChem CID 176701414) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one
• PubChem CID: 176701414
• Molecular Formula: C30H27FN4O2S
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.18
• IUPAC Name: 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one
• SMILES: CC(C)n1ccc(COc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)cc1=O
• InChI: InChI=1S/C30H27FN4O2S/c1-18(2)35-11-8-19(13-27(35)36)17-37-26-15-23(31)5-6-24(26)29-30-25(9-12-38-30)28(33-34-29)21-3-4-22-16-32-10-7-20(22)14-21/h3-6,8-9,11-15,18,32H,7,10,16-17H2,1-2H3
• InChIKey: PUQAECRGWRKZGR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one?

The IUPAC name of 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one (CID 176701414) is 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one.

What is the SMILES notation for 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one?

The canonical SMILES for 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one is CC(C)n1ccc(COc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCNC4)c3ccsc23)cc1=O.

What is the InChIKey of 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one?

The InChIKey is PUQAECRGWRKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c1-18(2)35-11-8-19(13-27(35)36)17-37-26-15-23(31)5-6-24(26)29-30-25(9-12-38-30)28(33-34-29)21-3-4-22-16-32-10-7-20(22)14-21/h3-6,8-9,11-15,18,32H,7,10,16-17H2,1-2H3.

What are the key properties of 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one?

4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one has a molecular weight of 526.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]methyl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 176701414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).