4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide

C55H63F2N5O7 — CID 159175375

About 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide

4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide (PubChem CID 159175375) has the molecular formula C55H63F2N5O7 and a molecular weight of 944.13 g/mol. Its IUPAC name is 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide.

Molecular Properties

• Compound Name: 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide
• PubChem CID: 159175375
• Molecular Formula: C55H63F2N5O7
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.47
• IUPAC Name: 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.CCNC(=O)c1ccc(CN2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.O=C=O
• InChI: InChI=1S/C28H34FN3O2.C26H29FN2O3.CO2/c1-5-30-25(33)21-8-6-19(7-9-21)18-32-26(34)24(20-10-12-23(29)13-11-20)31-28(32)16-14-22(15-17-28)27(2,3)4;1-25(2,3)20-12-14-26(15-13-20)28-22(18-8-10-21(27)11-9-18)23(30)29(26)16-17-4-6-19(7-5-17)24(31)32;2-1-3/h6-13,22H,5,14-18H2,1-4H3,(H,30,33);4-11,20H,12-16H2,1-3H3,(H,31,32)
• InChIKey: KMFAMQMDQJWTNJ-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 165.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide?

The IUPAC name of 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide (CID 159175375) is 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide.

What is the SMILES notation for 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide?

The canonical SMILES for 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.CCNC(=O)c1ccc(CN2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.O=C=O.

What is the InChIKey of 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide?

The InChIKey is KMFAMQMDQJWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2.C26H29FN2O3.CO2/c1-5-30-25(33)21-8-6-19(7-9-21)18-32-26(34)24(20-10-12-23(29)13-11-20)31-28(32)16-14-22(15-17-28)27(2,3)4;1-25(2,3)20-12-14-26(15-13-20)28-22(18-8-10-21(27)11-9-18)23(30)29(26)16-17-4-6-19(7-5-17)24(31)32;2-1-3/h6-13,22H,5,14-18H2,1-4H3,(H,30,33);4-11,20H,12-16H2,1-3H3,(H,31,32);.

What are the key properties of 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide?

4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide has a molecular weight of 944.13 g/mol, XLogP of 10.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide is sourced from PubChem (CID 159175375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).