tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate

C40H43F2N7O4S — CID 169202544

About tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate

tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate (PubChem CID 169202544) has the molecular formula C40H43F2N7O4S and a molecular weight of 755.89 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate
• PubChem CID: 169202544
• Molecular Formula: C40H43F2N7O4S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.31
• IUPAC Name: tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate
• SMILES: CCN1CC2N(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c(F)c(-c5cccc6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c5c(c34)COC5)C3CCC321
• InChI: InChI=1S/C40H43F2N7O4S/c1-5-47-17-28-40(47)12-10-27(40)49(28)34-31-25-19-51-18-24(25)30(22-8-6-9-26-29(22)23(15-43)35(54-26)46-37(50)53-38(2,3)4)32(42)33(31)44-36(45-34)52-20-39-11-7-13-48(39)16-21(41)14-39/h6,8-9,21,27-28H,5,7,10-14,16-20H2,1-4H3,(H,46,50)/t21?,27?,28?,39-,40?/m0/s1
• InChIKey: JDQFXOQMFXRLPB-KZZZXWBSSA-N
• XLogP: 7.28
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate (CID 169202544) is tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate is CCN1CC2N(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c(F)c(-c5cccc6sc(NC(=O)OC(C)(C)C)c(C#N)c56)c5c(c34)COC5)C3CCC321.

What is the InChIKey of tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate?

The InChIKey is JDQFXOQMFXRLPB-KZZZXWBSSA-N. The full InChI is InChI=1S/C40H43F2N7O4S/c1-5-47-17-28-40(47)12-10-27(40)49(28)34-31-25-19-51-18-24(25)30(22-8-6-9-26-29(22)23(15-43)35(54-26)46-37(50)53-38(2,3)4)32(42)33(31)44-36(45-34)52-20-39-11-7-13-48(39)16-21(41)14-39/h6,8-9,21,27-28H,5,7,10-14,16-20H2,1-4H3,(H,46,50)/t21?,27?,28?,39-,40?/m0/s1.

What are the key properties of tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate has a molecular weight of 755.89 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-4-[1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 169202544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).