4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C31H37F2N7O2 — CID 76730829

About 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 76730829) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 76730829
• Molecular Formula: C31H37F2N7O2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.30
• IUPAC Name: 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H37F2N7O2/c1-5-6-25(19-7-9-20(10-8-19)28(41)34-18-26-36-38-39-37-26)40-29(42)27(21-15-23(32)17-24(33)16-21)35-31(40)13-11-22(12-14-31)30(2,3)4/h7-10,15-17,22,25H,5-6,11-14,18H2,1-4H3,(H,34,41)(H,36,37,38,39)
• InChIKey: FPNKIFSEGYDQGS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 76730829) is 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is FPNKIFSEGYDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-5-6-25(19-7-9-20(10-8-19)28(41)34-18-26-36-38-39-37-26)40-29(42)27(21-15-23(32)17-24(33)16-21)35-31(40)13-11-22(12-14-31)30(2,3)4/h7-10,15-17,22,25H,5-6,11-14,18H2,1-4H3,(H,34,41)(H,36,37,38,39).

What are the key properties of 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 577.68 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 76730829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).