5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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

C37H36F2N6O4 — CID 171727648

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 171727648) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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: 171727648
• Molecular Formula: C37H36F2N6O4
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOC8(CC8)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C37H36F2N6O4/c1-2-23-25(38)5-3-20-13-22(46)14-24(28(20)23)31-30(39)32-29-33(45-15-21-4-6-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-19-36(7-8-36)17-44-11-12-49-37(18-44)9-10-37/h1,3,5,13-14,21,26-27,40,46H,4,6-12,15-19H2/t21-,26+,27-/m1/s1
• InChIKey: PJCDFPOJQFASTE-COFKYPDJSA-N
• XLogP: 4.54
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 171727648) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCOC8(CC8)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 PJCDFPOJQFASTE-COFKYPDJSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-2-23-25(38)5-3-20-13-22(46)14-24(28(20)23)31-30(39)32-29-33(45-15-21-4-6-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-19-36(7-8-36)17-44-11-12-49-37(18-44)9-10-37/h1,3,5,13-14,21,26-27,40,46H,4,6-12,15-19H2/t21-,26+,27-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 666.73 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)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 171727648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).