tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate

C34H39FN4O7 — CID 140851166

About tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate

tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate (PubChem CID 140851166) has the molecular formula C34H39FN4O7 and a molecular weight of 634.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate
• PubChem CID: 140851166
• Molecular Formula: C34H39FN4O7
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.28
• IUPAC Name: tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate
• SMILES: CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCC(=CC(=O)OC(C)(C)C)CC2)C1=O
• InChI: InChI=1S/C34H39FN4O7/c1-33(2,3)45-29(41)17-21-7-12-26(13-8-21)38(19-22-5-9-24(35)10-6-22)28(40)20-39-30(42)34(46-32(39)44)16-15-23-18-25(11-14-27(23)34)37-31(43)36-4/h5-6,9-11,14,17-18,26H,7-8,12-13,15-16,19-20H2,1-4H3,(H2,36,37,43)/b21-17-
• InChIKey: ZWAUXGSTDYNFKZ-FXBPSFAMSA-N
• XLogP: 4.94
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate?

The IUPAC name of tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate (CID 140851166) is tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate?

The canonical SMILES for tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate is CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCC(=CC(=O)OC(C)(C)C)CC2)C1=O.

What is the InChIKey of tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate?

The InChIKey is ZWAUXGSTDYNFKZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C34H39FN4O7/c1-33(2,3)45-29(41)17-21-7-12-26(13-8-21)38(19-22-5-9-24(35)10-6-22)28(40)20-39-30(42)34(46-32(39)44)16-15-23-18-25(11-14-27(23)34)37-31(43)36-4/h5-6,9-11,14,17-18,26H,7-8,12-13,15-16,19-20H2,1-4H3,(H2,36,37,43)/b21-17-.

What are the key properties of tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate?

tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate has a molecular weight of 634.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(4-fluorophenyl)methyl-[2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexylidene]acetate is sourced from PubChem (CID 140851166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).