tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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

C37H33ClF5N7O4S2 — CID 169182840

About tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 169182840) has the molecular formula C37H33ClF5N7O4S2 and a molecular weight of 834.29 g/mol. Its IUPAC name is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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: 169182840
• Molecular Formula: C37H33ClF5N7O4S2
• Molecular Weight: 834.29 g/mol
• Exact Mass: 833.16
• IUPAC Name: tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C(c3cncs3)CO4)c2c1C#N
• InChI: InChI=1S/C37H33ClF5N7O4S2/c1-36(2,3)54-35(51)48-33-19(10-44)24-18(5-6-20(40)31(24)56-33)25-27(38)30-26-29(28(25)43)46-34(53-15-37-7-4-8-49(37)12-17(39)9-37)47-32(26)50(13-23(41)42)21(14-52-30)22-11-45-16-55-22/h5-6,11,16-17,21,23H,4,7-9,12-15H2,1-3H3,(H,48,51)/t17-,21?,37+/m1/s1
• InChIKey: GJUNIUJITKCGKA-BPQZUDDQSA-N
• XLogP: 9.28
• TPSA: 125.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.29
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 169182840) is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)C(c3cncs3)CO4)c2c1C#N.

What is the InChIKey of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 GJUNIUJITKCGKA-BPQZUDDQSA-N. The full InChI is InChI=1S/C37H33ClF5N7O4S2/c1-36(2,3)54-35(51)48-33-19(10-44)24-18(5-6-20(40)31(24)56-33)25-27(38)30-26-29(28(25)43)46-34(53-15-37-7-4-8-49(37)12-17(39)9-37)47-32(26)50(13-23(41)42)21(14-52-30)22-11-45-16-55-22/h5-6,11,16-17,21,23H,4,7-9,12-15H2,1-3H3,(H,48,51)/t17-,21?,37+/m1/s1.

What are the key properties of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 834.29 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(1,3-thiazol-5-yl)-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 169182840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).