(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

C37H44F2N4O6Si — CID 169314911

About (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (PubChem CID 169314911) has the molecular formula C37H44F2N4O6Si and a molecular weight of 706.86 g/mol. Its IUPAC name is (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• PubChem CID: 169314911
• Molecular Formula: C37H44F2N4O6Si
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.30
• IUPAC Name: (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• SMILES: C[C@H]1CC[C@]2(CC(CO[Si](C)(C)C(C)(C)C)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
• InChI: InChI=1S/C37H44F2N4O6Si/c1-23-14-15-37(17-27(41-49-37)22-48-50(5,6)36(2,3)4)30-20-42(23)35(46)31-33(47-21-24-10-8-7-9-11-24)32(44)28(19-43(30)31)34(45)40-18-25-12-13-26(38)16-29(25)39/h7-13,16,19,23,30H,14-15,17-18,20-22H2,1-6H3,(H,40,45)/t23-,30+,37-/m0/s1
• InChIKey: AETCZXWOBSDLGN-KEKICVPGSA-N
• XLogP: 6.35
• TPSA: 111.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The IUPAC name of (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 169314911) is (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

What is the SMILES notation for (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The canonical SMILES for (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is C[C@H]1CC[C@]2(CC(CO[Si](C)(C)C(C)(C)C)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.

What is the InChIKey of (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The InChIKey is AETCZXWOBSDLGN-KEKICVPGSA-N. The full InChI is InChI=1S/C37H44F2N4O6Si/c1-23-14-15-37(17-27(41-49-37)22-48-50(5,6)36(2,3)4)30-20-42(23)35(46)31-33(47-21-24-10-8-7-9-11-24)32(44)28(19-43(30)31)34(45)40-18-25-12-13-26(38)16-29(25)39/h7-13,16,19,23,30H,14-15,17-18,20-22H2,1-6H3,(H,40,45)/t23-,30+,37-/m0/s1.

What are the key properties of (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide has a molecular weight of 706.86 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is sourced from PubChem (CID 169314911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).