2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite

C28H37FN8O4 — CID 177342092

About 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite

2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite (PubChem CID 177342092) has the molecular formula C28H37FN8O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite.

Molecular Properties

• Compound Name: 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite
• PubChem CID: 177342092
• Molecular Formula: C28H37FN8O4
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.29
• IUPAC Name: 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite
• SMILES: CCOc1nn(C(C)COF)c2c1/C=C/c1[nH]nc3ncc(cc13)-c1c(COC)nn(C)c1OC(C)CN(CC)C2
• InChI: InChI=1S/C28H37FN8O4/c1-7-36-13-18(4)41-28-25(23(16-38-6)33-35(28)5)19-11-21-22(31-32-26(21)30-12-19)10-9-20-24(14-36)37(17(3)15-40-29)34-27(20)39-8-2/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,30,31,32)/b10-9+
• InChIKey: NJTGVGJSSQBXSO-MDZDMXLPSA-N
• XLogP: 4.34
• TPSA: 117.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite?

The IUPAC name of 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite (CID 177342092) is 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite.

What is the SMILES notation for 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite?

The canonical SMILES for 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite is CCOc1nn(C(C)COF)c2c1/C=C/c1[nH]nc3ncc(cc13)-c1c(COC)nn(C)c1OC(C)CN(CC)C2.

What is the InChIKey of 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite?

The InChIKey is NJTGVGJSSQBXSO-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H37FN8O4/c1-7-36-13-18(4)41-28-25(23(16-38-6)33-35(28)5)19-11-21-22(31-32-26(21)30-12-19)10-9-20-24(14-36)37(17(3)15-40-29)34-27(20)39-8-2/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,30,31,32)/b10-9+.

What are the key properties of 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite?

2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite has a molecular weight of 568.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(17E)-15-ethoxy-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21,23-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-13-yl]propyl hypofluorite is sourced from PubChem (CID 177342092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).