tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene

C41H42F3N7O4S2 — CID 172588126

About tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene

tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene (PubChem CID 172588126) has the molecular formula C41H42F3N7O4S2 and a molecular weight of 817.96 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene
• PubChem CID: 172588126
• Molecular Formula: C41H42F3N7O4S2
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.27
• IUPAC Name: tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene
• SMILES: COC1N=C(N2CC3CCC(C2)N3)c2c(sc3c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)nccc23)N1.FC1(F)CC1COCc1ccccc1
• InChI: InChI=1S/C30H30FN7O3S2.C11H12F2O/c1-30(2,3)41-29(39)37-26-18(11-32)20-16(7-8-19(31)24(20)43-26)22-23-17(9-10-33-22)21-25(35-28(40-4)36-27(21)42-23)38-12-14-5-6-15(13-38)34-14;12-11(13)6-10(11)8-14-7-9-4-2-1-3-5-9/h7-10,14-15,28,34,36H,5-6,12-13H2,1-4H3,(H,37,39);1-5,10H,6-8H2
• InChIKey: SMXWAWPMYKLYMJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 133.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene?

The IUPAC name of tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene (CID 172588126) is tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene.

What is the SMILES notation for tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene?

The canonical SMILES for tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene is COC1N=C(N2CC3CCC(C2)N3)c2c(sc3c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)nccc23)N1.FC1(F)CC1COCc1ccccc1.

What is the InChIKey of tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene?

The InChIKey is SMXWAWPMYKLYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3S2.C11H12F2O/c1-30(2,3)41-29(39)37-26-18(11-32)20-16(7-8-19(31)24(20)43-26)22-23-17(9-10-33-22)21-25(35-28(40-4)36-27(21)42-23)38-12-14-5-6-15(13-38)34-14;12-11(13)6-10(11)8-14-7-9-4-2-1-3-5-9/h7-10,14-15,28,34,36H,5-6,12-13H2,1-4H3,(H,37,39);1-5,10H,6-8H2.

What are the key properties of tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene?

tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene has a molecular weight of 817.96 g/mol, XLogP of 8.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene is sourced from PubChem (CID 172588126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).