5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol

C37H36F3N5O3 — CID 176852343

About 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol (PubChem CID 176852343) has the molecular formula C37H36F3N5O3 and a molecular weight of 655.72 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol
• PubChem CID: 176852343
• Molecular Formula: C37H36F3N5O3
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC(C)C3C3(CC3)O4)c12
• InChI: InChI=1S/C37H36F3N5O3/c1-3-24-26(39)9-8-21-15-23(46)16-25(27(21)24)30-29(40)31-28-33(43-35(42-31)47-19-36-10-6-13-44(36)18-22(38)17-36)45-14-5-4-7-20(2)32(45)37(11-12-37)48-34(28)41-30/h1,8-9,15-16,20,22,32,46H,4-7,10-14,17-19H2,2H3/t20?,22-,32?,36+/m1/s1
• InChIKey: RSDKGAIDLOFLIH-YVSXFONBSA-N
• XLogP: 6.69
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol (CID 176852343) is 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC(C)C3C3(CC3)O4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol?

The InChIKey is RSDKGAIDLOFLIH-YVSXFONBSA-N. The full InChI is InChI=1S/C37H36F3N5O3/c1-3-24-26(39)9-8-21-15-23(46)16-25(27(21)24)30-29(40)31-28-33(43-35(42-31)47-19-36-10-6-13-44(36)18-22(38)17-36)45-14-5-4-7-20(2)32(45)37(11-12-37)48-34(28)41-30/h1,8-9,15-16,20,22,32,46H,4-7,10-14,17-19H2,2H3/t20?,22-,32?,36+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol has a molecular weight of 655.72 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylspiro[10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-9,1'-cyclopropane]-13-yl]naphthalen-2-ol is sourced from PubChem (CID 176852343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).