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

C30H35F2N7O2 — CID 70900303

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

4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 70900303) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 70900303
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-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)CC2
• InChI: InChI=1S/C30H35F2N7O2/c1-4-5-25(20-6-8-21(9-7-20)28(40)33-17-26-35-37-38-36-26)39-29(41)27(22-14-23(31)16-24(32)15-22)34-30(39)12-10-19(11-13-30)18(2)3/h6-9,14-16,18-19,25H,4-5,10-13,17H2,1-3H3,(H,33,40)(H,35,36,37,38)
• InChIKey: LBMWMLVIAKNIKZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 70900303) is 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-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-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-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)CC2.

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

The InChIKey is LBMWMLVIAKNIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-4-5-25(20-6-8-21(9-7-20)28(40)33-17-26-35-37-38-36-26)39-29(41)27(22-14-23(31)16-24(32)15-22)34-30(39)12-10-19(11-13-30)18(2)3/h6-9,14-16,18-19,25H,4-5,10-13,17H2,1-3H3,(H,33,40)(H,35,36,37,38).

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

4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 563.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 70900303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).