13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide

C34H30F2N8O3S — CID 178164026

About 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide

13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide (PubChem CID 178164026) has the molecular formula C34H30F2N8O3S and a molecular weight of 668.73 g/mol. Its IUPAC name is 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide.

Molecular Properties

• Compound Name: 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide
• PubChem CID: 178164026
• Molecular Formula: C34H30F2N8O3S
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.21
• IUPAC Name: 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide
• SMILES: Cc1c(C(=O)NC23COC(C#N)(C2)C3)nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c13)OC(C)C1C3CCC(C)(CN21)N3
• InChI: InChI=1S/C34H30F2N8O3S/c1-14-20-22-29(40-24(14)30(45)43-33-9-34(10-33,11-38)46-13-33)44-12-32(3)7-6-19(42-32)26(44)15(2)47-31(22)41-25(23(20)36)16-4-5-18(35)27-21(16)17(8-37)28(39)48-27/h4-5,15,19,26,42H,6-7,9-10,12-13,39H2,1-3H3,(H,43,45)
• InChIKey: GDUVICARRUUEJR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 162.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The IUPAC name of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide (CID 178164026) is 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide.

What is the SMILES notation for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The canonical SMILES for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide is Cc1c(C(=O)NC23COC(C#N)(C2)C3)nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c13)OC(C)C1C3CCC(C)(CN21)N3.

What is the InChIKey of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The InChIKey is GDUVICARRUUEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N8O3S/c1-14-20-22-29(40-24(14)30(45)43-33-9-34(10-33,11-38)46-13-33)44-12-32(3)7-6-19(42-32)26(44)15(2)47-31(22)41-25(23(20)36)16-4-5-18(35)27-21(16)17(8-37)28(39)48-27/h4-5,15,19,26,42H,6-7,9-10,12-13,39H2,1-3H3,(H,43,45).

What are the key properties of 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide has a molecular weight of 668.73 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-N-(1-cyano-2-oxabicyclo[2.1.1]hexan-4-yl)-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide is sourced from PubChem (CID 178164026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).