5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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

C34H32F2N6O3 — CID 167274609

About 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 167274609) has the molecular formula C34H32F2N6O3 and a molecular weight of 610.67 g/mol. Its IUPAC name is 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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: 167274609
• Molecular Formula: C34H32F2N6O3
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.25
• IUPAC Name: 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@@H]3CO4)c12
• InChI: InChI=1S/C34H32F2N6O3/c1-2-18-5-3-6-19-11-22(43)12-23(26(18)19)29-28(36)30-27-31(42-15-21-7-8-24(37-21)25(42)16-44-32(27)38-29)40-33(39-30)45-17-34-9-4-10-41(34)14-20(35)13-34/h1,3,5-6,11-12,20-21,24-25,37,43H,4,7-10,13-17H2/t20-,21+,24-,25+,34-/m1/s1
• InChIKey: CDXXABBZIBCPPD-GVFDHBQRSA-N
• XLogP: 4.33
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	4.33
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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 167274609) is 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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#Cc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 CDXXABBZIBCPPD-GVFDHBQRSA-N. The full InChI is InChI=1S/C34H32F2N6O3/c1-2-18-5-3-6-19-11-22(43)12-23(26(18)19)29-28(36)30-27-31(42-15-21-7-8-24(37-21)25(42)16-44-32(27)38-29)40-33(39-30)45-17-34-9-4-10-41(34)14-20(35)13-34/h1,3,5-6,11-12,20-21,24-25,37,43H,4,7-10,13-17H2/t20-,21+,24-,25+,34-/m1/s1.

What are the key properties of 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 610.67 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 167274609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).