4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C35H45ClFN7O2 — CID 58353061

About 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353061) has the molecular formula C35H45ClFN7O2 and a molecular weight of 650.24 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353061
• Molecular Formula: C35H45ClFN7O2
• Molecular Weight: 650.24 g/mol
• Exact Mass: 649.33
• IUPAC Name: 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C35H45ClFN7O2/c1-7-34(5,6)25-14-18-35(19-15-25)39-30(24-12-13-27(37)26(36)20-24)32(46)44(35)28(16-17-33(2,3)4)22-8-10-23(11-9-22)31(45)38-21-29-40-42-43-41-29/h8-13,20,25,28H,7,14-19,21H2,1-6H3,(H,38,45)(H,40,41,42,43)/t25?,28-,35?/m1/s1
• InChIKey: SHCRBYYLOLPJFO-ABAYTZJJSA-N
• XLogP: 7.44
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.24
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353061) is 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1.

What is the InChIKey of 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is SHCRBYYLOLPJFO-ABAYTZJJSA-N. The full InChI is InChI=1S/C35H45ClFN7O2/c1-7-34(5,6)25-14-18-35(19-15-25)39-30(24-12-13-27(37)26(36)20-24)32(46)44(35)28(16-17-33(2,3)4)22-8-10-23(11-9-22)31(45)38-21-29-40-42-43-41-29/h8-13,20,25,28H,7,14-19,21H2,1-6H3,(H,38,45)(H,40,41,42,43)/t25?,28-,35?/m1/s1.

What are the key properties of 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 650.24 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).