5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C36H40F2N6O4 — CID 171472004

About 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 171472004) has the molecular formula C36H40F2N6O4 and a molecular weight of 658.75 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 171472004
• Molecular Formula: C36H40F2N6O4
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.31
• IUPAC Name: 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@@H]7CO)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3CO4)c12
• InChI: InChI=1S/C36H40F2N6O4/c1-2-23-25(37)7-5-19-12-22(46)13-24(28(19)23)31-30(38)32-29-33(44-14-20-6-8-26(39-20)27(44)16-47-34(29)40-31)42-35(41-32)48-18-36(9-10-36)17-43-11-3-4-21(43)15-45/h5,7,12-13,20-21,26-27,39,45-46H,2-4,6,8-11,14-18H2,1H3/t20-,21-,26+,27+/m1/s1
• InChIKey: YMCFIECTPHOTBR-UXUXNBJMSA-N
• XLogP: 4.71
• TPSA: 116.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 171472004) is 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@@H]7CO)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3CO4)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is YMCFIECTPHOTBR-UXUXNBJMSA-N. The full InChI is InChI=1S/C36H40F2N6O4/c1-2-23-25(37)7-5-19-12-22(46)13-24(28(19)23)31-30(38)32-29-33(44-14-20-6-8-26(39-20)27(44)16-47-34(29)40-31)42-35(41-32)48-18-36(9-10-36)17-43-11-3-4-21(43)15-45/h5,7,12-13,20-21,26-27,39,45-46H,2-4,6,8-11,14-18H2,1H3/t20-,21-,26+,27+/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 658.75 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 171472004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).