8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C27H26ClFN4O3 — CID 69321881

About 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 69321881) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
• PubChem CID: 69321881
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
• SMILES: O=C(c1cccc(Cl)c1)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
• InChI: InChI=1S/C27H26ClFN4O3/c28-19-4-1-3-18(15-19)25(34)17-8-11-33(12-9-17)27(36)21-13-16(6-7-22(21)29)14-23-24-20(5-2-10-30-24)26(35)32-31-23/h1,3-4,6-7,13,15,17,30H,2,5,8-12,14H2,(H,32,35)
• InChIKey: WSEDXLGDUGHXCE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?

The IUPAC name of 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 69321881) is 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

What is the SMILES notation for 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?

The canonical SMILES for 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is O=C(c1cccc(Cl)c1)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1.

What is the InChIKey of 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?

The InChIKey is WSEDXLGDUGHXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c28-19-4-1-3-18(15-19)25(34)17-8-11-33(12-9-17)27(36)21-13-16(6-7-22(21)29)14-23-24-20(5-2-10-30-24)26(35)32-31-23/h1,3-4,6-7,13,15,17,30H,2,5,8-12,14H2,(H,32,35).

What are the key properties of 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?

8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 508.98 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 69321881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).