4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide

C34H48FN7O2 — CID 123428521

About 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide

4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide (PubChem CID 123428521) has the molecular formula C34H48FN7O2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide
• PubChem CID: 123428521
• Molecular Formula: C34H48FN7O2
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.39
• IUPAC Name: 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide
• SMILES: CCC1CCC2(CC1)N=C(c1cc(C)cc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)NCC2NNN(C)N2)cc1
• InChI: InChI=1S/C34H48FN7O2/c1-7-23-12-16-34(17-13-23)37-30(26-18-22(2)19-27(35)20-26)32(44)42(34)28(14-15-33(3,4)5)24-8-10-25(11-9-24)31(43)36-21-29-38-40-41(6)39-29/h8-11,18-20,23,28-29,38-40H,7,12-17,21H2,1-6H3,(H,36,43)
• InChIKey: AWEXVDSWHGRYCT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide?

The IUPAC name of 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide (CID 123428521) is 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide.

What is the SMILES notation for 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide?

The canonical SMILES for 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide is CCC1CCC2(CC1)N=C(c1cc(C)cc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)NCC2NNN(C)N2)cc1.

What is the InChIKey of 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide?

The InChIKey is AWEXVDSWHGRYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN7O2/c1-7-23-12-16-34(17-13-23)37-30(26-18-22(2)19-27(35)20-26)32(44)42(34)28(14-15-33(3,4)5)24-8-10-25(11-9-24)31(43)36-21-29-38-40-41(6)39-29/h8-11,18-20,23,28-29,38-40H,7,12-17,21H2,1-6H3,(H,36,43).

What are the key properties of 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide?

4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide has a molecular weight of 605.80 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[8-ethyl-2-(3-fluoro-5-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-[(2-methyltetrazolidin-5-yl)methyl]benzamide is sourced from PubChem (CID 123428521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).