tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate

C37H41F3N8O4S — CID 169202626

About tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate

tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate (PubChem CID 169202626) has the molecular formula C37H41F3N8O4S and a molecular weight of 750.85 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
• PubChem CID: 169202626
• Molecular Formula: C37H41F3N8O4S
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.29
• IUPAC Name: tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
• SMILES: CN1CCC[C@H]1CNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C37H41F3N8O4S/c1-36(2,3)52-35(49)46-33-21(12-41)26-29(42-14-24(39)31(26)53-33)25-22-16-50-17-23(22)27-30(28(25)40)44-34(45-32(27)43-13-20-7-5-9-47(20)4)51-18-37-8-6-10-48(37)15-19(38)11-37/h14,19-20H,5-11,13,15-18H2,1-4H3,(H,46,49)(H,43,44,45)/t19-,20+,37+/m1/s1
• InChIKey: UWLWTHUVAVXKBY-CAICZUJUSA-N
• XLogP: 6.89
• TPSA: 137.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate (CID 169202626) is tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate is CN1CCC[C@H]1CNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The InChIKey is UWLWTHUVAVXKBY-CAICZUJUSA-N. The full InChI is InChI=1S/C37H41F3N8O4S/c1-36(2,3)52-35(49)46-33-21(12-41)26-29(42-14-24(39)31(26)53-33)25-22-16-50-17-23(22)27-30(28(25)40)44-34(45-32(27)43-13-20-7-5-9-47(20)4)51-18-37-8-6-10-48(37)15-19(38)11-37/h14,19-20H,5-11,13,15-18H2,1-4H3,(H,46,49)(H,43,44,45)/t19-,20+,37+/m1/s1.

What are the key properties of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate has a molecular weight of 750.85 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 169202626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).