4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C36H46FN7O3 — CID 89369069

About 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 89369069) has the molecular formula C36H46FN7O3 and a molecular weight of 643.81 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-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-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 89369069
• Molecular Formula: C36H46FN7O3
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.36
• IUPAC Name: 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: C=C(C)C1CCC2(CC1)N=C(c1cc(OC(C)C)ccc1F)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C36H46FN7O3/c1-22(2)24-14-18-36(19-15-24)39-32(28-20-27(47-23(3)4)12-13-29(28)37)34(46)44(36)30(16-17-35(5,6)7)25-8-10-26(11-9-25)33(45)38-21-31-40-42-43-41-31/h8-13,20,23-24,30H,1,14-19,21H2,2-7H3,(H,38,45)(H,40,41,42,43)/t24?,30-,36?/m1/s1
• InChIKey: CKINZEOXOQUMIT-QTYJKGRDSA-N
• XLogP: 6.72
• TPSA: 125.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-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-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 89369069) is 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-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-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-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-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is C=C(C)C1CCC2(CC1)N=C(c1cc(OC(C)C)ccc1F)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-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is CKINZEOXOQUMIT-QTYJKGRDSA-N. The full InChI is InChI=1S/C36H46FN7O3/c1-22(2)24-14-18-36(19-15-24)39-32(28-20-27(47-23(3)4)12-13-29(28)37)34(46)44(36)30(16-17-35(5,6)7)25-8-10-26(11-9-25)33(45)38-21-31-40-42-43-41-31/h8-13,20,23-24,30H,1,14-19,21H2,2-7H3,(H,38,45)(H,40,41,42,43)/t24?,30-,36?/m1/s1.

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

4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 643.81 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(2-fluoro-5-propan-2-yloxyphenyl)-3-oxo-8-prop-1-en-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 89369069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).