tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C36H33ClF6N6O4S — CID 169181277

About tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 169181277) has the molecular formula C36H33ClF6N6O4S and a molecular weight of 795.21 g/mol. Its IUPAC name is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• PubChem CID: 169181277
• Molecular Formula: C36H33ClF6N6O4S
• Molecular Weight: 795.21 g/mol
• Exact Mass: 794.19
• IUPAC Name: tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• SMILES: C=C(F)C1COc2c(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1CC(F)F
• InChI: InChI=1S/C36H33ClF6N6O4S/c1-16(38)21-14-51-29-25-28(45-33(46-31(25)49(21)13-22(41)42)52-15-36-8-5-9-48(36)12-17(39)10-36)27(43)24(26(29)37)18-6-7-20(40)30-23(18)19(11-44)32(54-30)47-34(50)53-35(2,3)4/h6-7,17,21-22H,1,5,8-10,12-15H2,2-4H3,(H,47,50)/t17-,21?,36+/m1/s1
• InChIKey: ZXDTZSRPSKHHLL-POWBUBCCSA-N
• XLogP: 8.93
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.21
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 169181277) is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is C=C(F)C1COc2c(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1CC(F)F.

What is the InChIKey of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The InChIKey is ZXDTZSRPSKHHLL-POWBUBCCSA-N. The full InChI is InChI=1S/C36H33ClF6N6O4S/c1-16(38)21-14-51-29-25-28(45-33(46-31(25)49(21)13-22(41)42)52-15-36-8-5-9-48(36)12-17(39)10-36)27(43)24(26(29)37)18-6-7-20(40)30-23(18)19(11-44)32(54-30)47-34(50)53-35(2,3)4/h6-7,17,21-22H,1,5,8-10,12-15H2,2-4H3,(H,47,50)/t17-,21?,36+/m1/s1.

What are the key properties of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 795.21 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-(1-fluoroethenyl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 169181277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).