2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile

C39H43F2N7O3 — CID 177198917

About 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile

2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 177198917) has the molecular formula C39H43F2N7O3 and a molecular weight of 695.82 g/mol. Its IUPAC name is 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile
• PubChem CID: 177198917
• Molecular Formula: C39H43F2N7O3
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.34
• IUPAC Name: 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCC(CC#N)CC6)CC5)nc(N5CCOCC(C)C5)c4c4ccnn34)c12
• InChI: InChI=1S/C39H43F2N7O3/c1-3-28-30(40)5-4-26-18-27(49)19-29(32(26)28)36-34(41)35-33(31-7-13-43-48(31)36)37(47-16-17-50-21-24(2)20-47)45-38(44-35)51-23-39(10-11-39)22-46-14-8-25(6-12-42)9-15-46/h4-5,7,13,18-19,24-25,49H,3,6,8-11,14-17,20-23H2,1-2H3
• InChIKey: AWKOPDHFOJBUKF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile?

The IUPAC name of 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile (CID 177198917) is 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile?

The canonical SMILES for 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile is CCc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCC(CC#N)CC6)CC5)nc(N5CCOCC(C)C5)c4c4ccnn34)c12.

What is the InChIKey of 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile?

The InChIKey is AWKOPDHFOJBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N7O3/c1-3-28-30(40)5-4-26-18-27(49)19-29(32(26)28)36-34(41)35-33(31-7-13-43-48(31)36)37(47-16-17-50-21-24(2)20-47)45-38(44-35)51-23-39(10-11-39)22-46-14-8-25(6-12-42)9-15-46/h4-5,7,13,18-19,24-25,49H,3,6,8-11,14-17,20-23H2,1-2H3.

What are the key properties of 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile?

2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 695.82 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 177198917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).