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

C35H31F3N6O3 — CID 176852192

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

13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile (PubChem CID 176852192) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile.

Molecular Properties

• Compound Name: 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile
• PubChem CID: 176852192
• Molecular Formula: C35H31F3N6O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC(C#N)CC3CO4)c12
• InChI: InChI=1S/C35H31F3N6O3/c1-2-24-26(37)7-6-20-12-23(45)13-25(27(20)24)30-29(38)31-28-32(44-10-3-5-19(15-39)11-22(44)17-46-33(28)40-30)42-34(41-31)47-18-35-8-4-9-43(35)16-21(36)14-35/h1,6-7,12-13,19,21-22,45H,3-5,8-11,14,16-18H2/t19?,21-,22?,35+/m1/s1
• InChIKey: FSOKHVHHGDREMA-PMASWXOWSA-N
• XLogP: 5.66
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	5.66
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 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile?

The IUPAC name of 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile (CID 176852192) is 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile.

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

The canonical SMILES for 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC(C#N)CC3CO4)c12.

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

The InChIKey is FSOKHVHHGDREMA-PMASWXOWSA-N. The full InChI is InChI=1S/C35H31F3N6O3/c1-2-24-26(37)7-6-20-12-23(45)13-25(27(20)24)30-29(38)31-28-32(44-10-3-5-19(15-39)11-22(44)17-46-33(28)40-30)42-34(41-31)47-18-35-8-4-9-43(35)16-21(36)14-35/h1,6-7,12-13,19,21-22,45H,3-5,8-11,14,16-18H2/t19?,21-,22?,35+/m1/s1.

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

13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile has a molecular weight of 640.67 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-6-carbonitrile is sourced from PubChem (CID 176852192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).