5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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

C37H42F2N6O4 — CID 167276050

About 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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 167276050) has the molecular formula C37H42F2N6O4 and a molecular weight of 672.78 g/mol. Its IUPAC name is 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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: 167276050
• Molecular Formula: C37H42F2N6O4
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.32
• IUPAC Name: 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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(CN7C[C@H]8C[C@H]8[C@@H]7CO)CC6)nc5c3F)N3CC(CC)NC[C@H]3CO4)c12
• InChI: InChI=1S/C37H42F2N6O4/c1-3-21-14-45-22(12-40-21)16-48-35-30-33(31(39)32(41-35)26-11-23(47)9-19-5-6-27(38)24(4-2)29(19)26)42-36(43-34(30)45)49-18-37(7-8-37)17-44-13-20-10-25(20)28(44)15-46/h5-6,9,11,20-22,25,28,40,46-47H,3-4,7-8,10,12-18H2,1-2H3/t20-,21?,22+,25-,28+/m1/s1
• InChIKey: YOIZPQZKAPRMGH-SAZCBZIASA-N
• XLogP: 4.81
• TPSA: 116.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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 167276050) is 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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(CN7C[C@H]8C[C@H]8[C@@H]7CO)CC6)nc5c3F)N3CC(CC)NC[C@H]3CO4)c12.

What is the InChIKey of 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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 YOIZPQZKAPRMGH-SAZCBZIASA-N. The full InChI is InChI=1S/C37H42F2N6O4/c1-3-21-14-45-22(12-40-21)16-48-35-30-33(31(39)32(41-35)26-11-23(47)9-19-5-6-27(38)24(4-2)29(19)26)42-36(43-34(30)45)49-18-37(7-8-37)17-44-13-20-10-25(20)28(44)15-46/h5-6,9,11,20-22,25,28,40,46-47H,3-4,7-8,10,12-18H2,1-2H3/t20-,21?,22+,25-,28+/m1/s1.

What are the key properties of 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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 672.78 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[(7S)-4-ethyl-13-fluoro-16-[[1-[[(1R,2R,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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 167276050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).