3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide

C23H22FN3O2 — CID 69043490

About 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide

3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide (PubChem CID 69043490) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 69043490
• Molecular Formula: C23H22FN3O2
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.17
• IUPAC Name: 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1F
• InChI: InChI=1S/C23H22FN3O2/c1-14-9-10-16(13-20(14)24)22(28)25-17-6-4-5-15(11-17)12-21-18-7-2-3-8-19(18)23(29)27-26-21/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,25,28)(H,27,29)
• InChIKey: HLSOCEIVTGRYBT-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide?

The IUPAC name of 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide (CID 69043490) is 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide?

The canonical SMILES for 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1F.

What is the InChIKey of 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide?

The InChIKey is HLSOCEIVTGRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-14-9-10-16(13-20(14)24)22(28)25-17-6-4-5-15(11-17)12-21-18-7-2-3-8-19(18)23(29)27-26-21/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,25,28)(H,27,29).

What are the key properties of 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide?

3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 69043490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).