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

C36H38F2N4O6 — CID 118956895

IUPACtert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate
SMILESCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CCC(=CC(=O)OC(C)(C)C)CC3)C2=O)cn1
InChIInChI=1S/C36H38F2N4O6/c1-35(2,3)47-32(44)15-22-7-12-27(13-8-22)41(19-23-5-10-26(37)11-6-23)31(43)21-42-33(45)36(48-34(42)46)17-30(38)28-16-24(9-14-29(28)36)25-18-39-40(4)20-25/h5-6,9-11,14-16,18,20,27,30H,7-8,12-13,17,19,21H2,1-4H3/b22-15-/t27?,30-,36+/m1/s1
InChIKeyZQHWQUFWGMMTPV-TVQLJAMOSA-N
MW660.72 g/mol
LogP6.05
Rot. Bonds7

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

tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate (PubChem CID 118956895) has the molecular formula C36H38F2N4O6 and a molecular weight of 660.72 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate
PubChem CID118956895
Molecular FormulaC36H38F2N4O6
Molecular Weight660.72 g/mol
Exact Mass660.28
IUPAC Nametert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate
SMILESCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CCC(=CC(=O)OC(C)(C)C)CC3)C2=O)cn1
InChIInChI=1S/C36H38F2N4O6/c1-35(2,3)47-32(44)15-22-7-12-27(13-8-22)41(19-23-5-10-26(37)11-6-23)31(43)21-42-33(45)36(48-34(42)46)17-30(38)28-16-24(9-14-29(28)36)25-18-39-40(4)20-25/h5-6,9-11,14-16,18,20,27,30H,7-8,12-13,17,19,21H2,1-4H3/b22-15-/t27?,30-,36+/m1/s1
InChIKeyZQHWQUFWGMMTPV-TVQLJAMOSA-N
XLogP6.05
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate (CID 118956895) is tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate is Cn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CCC(=CC(=O)OC(C)(C)C)CC3)C2=O)cn1.
What is the InChIKey of tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate?
The InChIKey is ZQHWQUFWGMMTPV-TVQLJAMOSA-N. The full InChI is InChI=1S/C36H38F2N4O6/c1-35(2,3)47-32(44)15-22-7-12-27(13-8-22)41(19-23-5-10-26(37)11-6-23)31(43)21-42-33(45)36(48-34(42)46)17-30(38)28-16-24(9-14-29(28)36)25-18-39-40(4)20-25/h5-6,9-11,14-16,18,20,27,30H,7-8,12-13,17,19,21H2,1-4H3/b22-15-/t27?,30-,36+/m1/s1.
What are the key properties of tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate?
tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate has a molecular weight of 660.72 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate is sourced from PubChem (CID 118956895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).