2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile

C28H34FN9O3 — CID 172573290

About 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile

2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile (PubChem CID 172573290) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
• PubChem CID: 172573290
• Molecular Formula: C28H34FN9O3
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.28
• IUPAC Name: 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
• SMILES: Cc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(OCC#N)nn([C@@H](C)CO)c1CN(CCF)[C@H](C)CO2
• InChI: InChI=1S/C28H34FN9O3/c1-16(14-39)38-24-13-37(10-8-29)17(2)15-41-28-25(18(3)34-36(28)5)23-12-21-22(32-33-26(21)19(4)31-23)7-6-20(24)27(35-38)40-11-9-30/h6-7,12,16-17,39H,8,10-11,13-15H2,1-5H3,(H,32,33)/b7-6+/t16-,17+/m0/s1
• InChIKey: YDGOFQPESMCEOZ-YMPXZSTISA-N
• XLogP: 3.35
• TPSA: 142.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile (CID 172573290) is 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile is Cc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1c(OCC#N)nn([C@@H](C)CO)c1CN(CCF)[C@H](C)CO2.

What is the InChIKey of 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

The InChIKey is YDGOFQPESMCEOZ-YMPXZSTISA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-16(14-39)38-24-13-37(10-8-29)17(2)15-41-28-25(18(3)34-36(28)5)23-12-21-22(32-33-26(21)19(4)31-23)7-6-20(24)27(35-38)40-11-9-30/h6-7,12,16-17,39H,8,10-11,13-15H2,1-5H3,(H,32,33)/b7-6+/t16-,17+/m0/s1.

What are the key properties of 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile?

2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile has a molecular weight of 563.64 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(9R,17E)-10-(2-fluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,9,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile is sourced from PubChem (CID 172573290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).