5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol

C35H33F3N6O3 — CID 170378233

About 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol (PubChem CID 170378233) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol
• PubChem CID: 170378233
• Molecular Formula: C35H33F3N6O3
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.26
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)C3CCO4)c12
• InChI: InChI=1S/C35H33F3N6O3/c1-2-22-24(37)6-4-18-12-21(45)13-23(27(18)22)30-29(38)31-28-32(42-34(41-31)47-17-35-9-3-10-43(35)15-19(36)14-35)44-16-20-5-7-25(39-20)26(44)8-11-46-33(28)40-30/h1,4,6,12-13,19-20,25-26,39,45H,3,5,7-11,14-17H2/t19-,20-,25+,26?,35+/m1/s1
• InChIKey: LUPISNMFXVGRLH-UFPSILMQSA-N
• XLogP: 4.86
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol (CID 170378233) is 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)C3CCO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol?

The InChIKey is LUPISNMFXVGRLH-UFPSILMQSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-2-22-24(37)6-4-18-12-21(45)13-23(27(18)22)30-29(38)31-28-32(42-34(41-31)47-17-35-9-3-10-43(35)15-19(36)14-35)44-16-20-5-7-25(39-20)26(44)8-11-46-33(28)40-30/h1,4,6,12-13,19-20,25-26,39,45H,3,5,7-11,14-17H2/t19-,20-,25+,26?,35+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol has a molecular weight of 642.68 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol is sourced from PubChem (CID 170378233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).