N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide

C₂₆H₂₁FN₄O₂ — CID 53026088

About N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide (PubChem CID 53026088) has the molecular formula C₂₆H₂₁FN₄O₂ and a molecular weight of 440.48 g/mol. Its IUPAC name is N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
• PubChem CID: 53026088
• Molecular Formula: C₂₆H₂₁FN₄O₂
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.16
• IUPAC Name: N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
• SMILES: O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1
• InChI: InChI=1S/C26H21FN4O2/c27-20-11-12-22-21(13-20)24-25(26(33)30(17-29-24)15-19-9-5-2-6-10-19)31(22)16-23(32)28-14-18-7-3-1-4-8-18/h1-13,17H,14-16H2,(H,28,32)
• InChIKey: YQAFRRLSDDMDSH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?

The IUPAC name of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide (CID 53026088) is N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide.

What is the SMILES notation for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?

The canonical SMILES for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide is O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?

The InChIKey is YQAFRRLSDDMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-20-11-12-22-21(13-20)24-25(26(33)30(17-29-24)15-19-9-5-2-6-10-19)31(22)16-23(32)28-14-18-7-3-1-4-8-18/h1-13,17H,14-16H2,(H,28,32).

What are the key properties of N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide?

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide is sourced from PubChem (CID 53026088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53026088 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.