1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane

C40H48F2N6OSi — CID 169255672

About 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane

1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane (PubChem CID 169255672) has the molecular formula C40H48F2N6OSi and a molecular weight of 694.95 g/mol. Its IUPAC name is 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane.

Molecular Properties

• Compound Name: 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane
• PubChem CID: 169255672
• Molecular Formula: C40H48F2N6OSi
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.36
• IUPAC Name: 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC[Si](C)(C)CC7)CC6)nc5c3F)N3C[C@@H](CC)NC[C@@H]3[C@@H](C)C4)c12
• InChI: InChI=1S/C40H48F2N6OSi/c1-6-27-22-48-32(21-43-27)25(3)20-31-34-37(35(42)36(44-31)29-11-8-10-26-12-13-30(41)28(7-2)33(26)29)45-39(46-38(34)48)49-24-40(14-15-40)23-47-16-9-18-50(4,5)19-17-47/h2,8,10-13,25,27,32,43H,6,9,14-24H2,1,3-5H3/t25-,27+,32+/m0/s1
• InChIKey: AASDPEHYYCAUCU-JBGGTMNVSA-N
• XLogP: 7.43
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane?

The IUPAC name of 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane (CID 169255672) is 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane.

What is the SMILES notation for 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane?

The canonical SMILES for 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC[Si](C)(C)CC7)CC6)nc5c3F)N3C[C@@H](CC)NC[C@@H]3[C@@H](C)C4)c12.

What is the InChIKey of 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane?

The InChIKey is AASDPEHYYCAUCU-JBGGTMNVSA-N. The full InChI is InChI=1S/C40H48F2N6OSi/c1-6-27-22-48-32(21-43-27)25(3)20-31-34-37(35(42)36(44-31)29-11-8-10-26-12-13-30(41)28(7-2)33(26)29)45-39(46-38(34)48)49-24-40(14-15-40)23-47-16-9-18-50(4,5)19-17-47/h2,8,10-13,25,27,32,43H,6,9,14-24H2,1,3-5H3/t25-,27+,32+/m0/s1.

What are the key properties of 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane?

1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane has a molecular weight of 694.95 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane is sourced from PubChem (CID 169255672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).