5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

C36H40F2N6O4 — CID 174031187

About 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (PubChem CID 174031187) has the molecular formula C36H40F2N6O4 and a molecular weight of 658.75 g/mol. Its IUPAC name is 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 174031187
• Molecular Formula: C36H40F2N6O4
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.31
• IUPAC Name: 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC=C[C@@H]7CO)CC6)nc5c3F)N3C[C@@H](CC)NC[C@H]3CO4)c12
• InChI: InChI=1S/C36H40F2N6O4/c1-3-21-15-44-23(14-39-21)17-47-34-29-32(30(38)31(40-34)26-13-24(46)12-20-7-8-27(37)25(4-2)28(20)26)41-35(42-33(29)44)48-19-36(9-10-36)18-43-11-5-6-22(43)16-45/h5-8,12-13,21-23,39,45-46H,3-4,9-11,14-19H2,1-2H3/t21-,22-,23+/m1/s1
• InChIKey: MNFUUFQIDUFORO-ZLNRFVROSA-N
• XLogP: 4.73
• TPSA: 116.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (CID 174031187) is 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC=C[C@@H]7CO)CC6)nc5c3F)N3C[C@@H](CC)NC[C@H]3CO4)c12.

What is the InChIKey of 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is MNFUUFQIDUFORO-ZLNRFVROSA-N. The full InChI is InChI=1S/C36H40F2N6O4/c1-3-21-15-44-23(14-39-21)17-47-34-29-32(30(38)31(40-34)26-13-24(46)12-20-7-8-27(37)25(4-2)28(20)26)41-35(42-33(29)44)48-19-36(9-10-36)18-43-11-5-6-22(43)16-45/h5-8,12-13,21-23,39,45-46H,3-4,9-11,14-19H2,1-2H3/t21-,22-,23+/m1/s1.

What are the key properties of 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 658.75 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[(4R,7S)-4-ethyl-13-fluoro-16-[[1-[[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174031187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).