tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate

C36H43F3N6O5SSi — CID 175996888

About tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate

tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate (PubChem CID 175996888) has the molecular formula C36H43F3N6O5SSi and a molecular weight of 756.92 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate
• PubChem CID: 175996888
• Molecular Formula: C36H43F3N6O5SSi
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.27
• IUPAC Name: tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)cnc(-c3c4c(c5cnc(OC[C@@H]6C[C@H](F)CN6CCO[Si](C)(C)C(C)(C)C)nc5c3F)COC4)c2c1C#N
• InChI: InChI=1S/C36H43F3N6O5SSi/c1-35(2,3)50-34(46)44-32-21(12-40)27-30(41-14-25(38)31(27)51-32)26-24-18-47-17-23(24)22-13-42-33(43-29(22)28(26)39)48-16-20-11-19(37)15-45(20)9-10-49-52(7,8)36(4,5)6/h13-14,19-20H,9-11,15-18H2,1-8H3,(H,44,46)/t19-,20-/m0/s1
• InChIKey: KUMXZAAVUGJGFW-PMACEKPBSA-N
• XLogP: 8.25
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate (CID 175996888) is tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2c(F)cnc(-c3c4c(c5cnc(OC[C@@H]6C[C@H](F)CN6CCO[Si](C)(C)C(C)(C)C)nc5c3F)COC4)c2c1C#N.

What is the InChIKey of tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate?

The InChIKey is KUMXZAAVUGJGFW-PMACEKPBSA-N. The full InChI is InChI=1S/C36H43F3N6O5SSi/c1-35(2,3)50-34(46)44-32-21(12-40)27-30(41-14-25(38)31(27)51-32)26-24-18-47-17-23(24)22-13-42-33(43-29(22)28(26)39)48-16-20-11-19(37)15-45(20)9-10-49-52(7,8)36(4,5)6/h13-14,19-20H,9-11,15-18H2,1-8H3,(H,44,46)/t19-,20-/m0/s1.

What are the key properties of tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate?

tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate has a molecular weight of 756.92 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[[(2S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoropyrrolidin-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 175996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).