2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one

C29H23FN4O4 — CID 167540893

About 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one

2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one (PubChem CID 167540893) has the molecular formula C29H23FN4O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one
• PubChem CID: 167540893
• Molecular Formula: C29H23FN4O4
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one
• SMILES: COc1cnc2c(Oc3ccc(CC(=O)c4c(C)c(C)nn(-c5ccc(F)cc5)c4=O)cc3)ccnc2c1
• InChI: InChI=1S/C29H23FN4O4/c1-17-18(2)33-34(21-8-6-20(30)7-9-21)29(36)27(17)25(35)14-19-4-10-22(11-5-19)38-26-12-13-31-24-15-23(37-3)16-32-28(24)26/h4-13,15-16H,14H2,1-3H3
• InChIKey: BEFHIVWILGZWMT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one?

The IUPAC name of 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one (CID 167540893) is 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one.

What is the SMILES notation for 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one?

The canonical SMILES for 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one is COc1cnc2c(Oc3ccc(CC(=O)c4c(C)c(C)nn(-c5ccc(F)cc5)c4=O)cc3)ccnc2c1.

What is the InChIKey of 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one?

The InChIKey is BEFHIVWILGZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4/c1-17-18(2)33-34(21-8-6-20(30)7-9-21)29(36)27(17)25(35)14-19-4-10-22(11-5-19)38-26-12-13-31-24-15-23(37-3)16-32-28(24)26/h4-13,15-16H,14H2,1-3H3.

What are the key properties of 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one?

2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one has a molecular weight of 510.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-[2-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5,6-dimethylpyridazin-3-one is sourced from PubChem (CID 167540893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).