N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

C36H46FN5O2 — CID 90763972

About N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 90763972) has the molecular formula C36H46FN5O2 and a molecular weight of 599.80 g/mol. Its IUPAC name is N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

• Compound Name: N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
• PubChem CID: 90763972
• Molecular Formula: C36H46FN5O2
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.36
• IUPAC Name: N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
• SMILES: CCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)NCC2=CN=N2)cc1
• InChI: InChI=1S/C36H46FN5O2/c1-7-35(5,6)27-15-19-36(20-16-27)40-31(26-9-8-10-28(37)21-26)33(44)42(36)30(17-18-34(2,3)4)24-11-13-25(14-12-24)32(43)38-22-29-23-39-41-29/h8-14,21,23,27,30H,7,15-20,22H2,1-6H3,(H,38,43)
• InChIKey: VJKGAMRFGHSIFR-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 86.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

The IUPAC name of N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 90763972) is N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

What is the SMILES notation for N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

The canonical SMILES for N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is CCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)NCC2=CN=N2)cc1.

What is the InChIKey of N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

The InChIKey is VJKGAMRFGHSIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN5O2/c1-7-35(5,6)27-15-19-36(20-16-27)40-31(26-9-8-10-28(37)21-26)33(44)42(36)30(17-18-34(2,3)4)24-11-13-25(14-12-24)32(43)38-22-29-23-39-41-29/h8-14,21,23,27,30H,7,15-20,22H2,1-6H3,(H,38,43).

What are the key properties of N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 599.80 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diazet-3-ylmethyl)-4-[1-[2-(3-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 90763972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).