tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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

C38H36ClF7N6O4S — CID 169181977

About tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 169181977) has the molecular formula C38H36ClF7N6O4S and a molecular weight of 841.25 g/mol. Its IUPAC name is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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: 169181977
• Molecular Formula: C38H36ClF7N6O4S
• Molecular Weight: 841.25 g/mol
• Exact Mass: 840.21
• IUPAC Name: tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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: 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(C3(C(F)F)CC3)CO4)c2c1C#N
• InChI: InChI=1S/C38H36ClF7N6O4S/c1-36(2,3)56-35(53)50-32-19(12-47)23-18(5-6-20(41)30(23)57-32)24-26(39)29-25-28(27(24)44)48-34(55-16-37-7-4-10-51(37)13-17(40)11-37)49-31(25)52(14-22(42)43)21(15-54-29)38(8-9-38)33(45)46/h5-6,17,21-22,33H,4,7-11,13-16H2,1-3H3,(H,50,53)/t17-,21?,37+/m1/s1
• InChIKey: FZERQJSMWQOAGC-BPQZUDDQSA-N
• XLogP: 9.49
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.25
LogP ≤ 5	9.49
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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 169181977) is tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 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(C3(C(F)F)CC3)CO4)c2c1C#N.

What is the InChIKey of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 FZERQJSMWQOAGC-BPQZUDDQSA-N. The full InChI is InChI=1S/C38H36ClF7N6O4S/c1-36(2,3)56-35(53)50-32-19(12-47)23-18(5-6-20(41)30(23)57-32)24-26(39)29-25-28(27(24)44)48-34(55-16-37-7-4-10-51(37)13-17(40)11-37)49-31(25)52(14-22(42)43)21(15-54-29)38(8-9-38)33(45)46/h5-6,17,21-22,33H,4,7-11,13-16H2,1-3H3,(H,50,53)/t17-,21?,37+/m1/s1.

What are the key properties of tert-butyl N-[4-[8-chloro-13-(2,2-difluoroethyl)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 841.25 g/mol, XLogP of 9.49, 9 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)-12-[1-(difluoromethyl)cyclopropyl]-6-fluoro-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 169181977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).