5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C34H33F3N6O3 — CID 176612563

About 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 176612563) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 176612563
• Molecular Formula: C34H33F3N6O3
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CN4C)c12
• InChI: InChI=1S/C34H33F3N6O3/c1-3-23-25(36)7-6-19-12-22(44)13-24(26(19)23)29-28(37)30-27-31(38-29)41(2)16-21-17-45-11-5-10-43(21)32(27)40-33(39-30)46-18-34-8-4-9-42(34)15-20(35)14-34/h1,6-7,12-13,20-21,44H,4-5,8-11,14-18H2,2H3/t20-,21-,34+/m1/s1
• InChIKey: HMAPIXSSBOJPAC-QWCLOBKNSA-N
• XLogP: 4.81
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 176612563) is 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CN4C)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is HMAPIXSSBOJPAC-QWCLOBKNSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-3-23-25(36)7-6-19-12-22(44)13-24(26(19)23)29-28(37)30-27-31(38-29)41(2)16-21-17-45-11-5-10-43(21)32(27)40-33(39-30)46-18-34-8-4-9-42(34)15-20(35)14-34/h1,6-7,12-13,20-21,44H,4-5,8-11,14-18H2,2H3/t20-,21-,34+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 630.67 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-6-oxa-2,10,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 176612563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).