4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H33F3N6O3 — CID 176724837

About 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176724837) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176724837
• Molecular Formula: C35H33F3N6O3
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.26
• IUPAC Name: 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CC5(CNC5)C3)CCO4)c12
• InChI: InChI=1S/C35H33F3N6O3/c1-2-23-25(37)5-4-19-10-22(45)11-24(26(19)23)29-28(38)30-27-31(42-33(41-30)47-18-35-6-3-7-43(35)15-20(36)12-35)44(8-9-46-32(27)40-29)21-13-34(14-21)16-39-17-34/h1,4-5,10-11,20-21,39,45H,3,6-9,12-18H2/t20-,35+/m1/s1
• InChIKey: AVWNLXDNALQUEG-GOKJBEJGSA-N
• XLogP: 4.72
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	4.72
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 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176724837) is 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CC5(CNC5)C3)CCO4)c12.

What is the InChIKey of 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is AVWNLXDNALQUEG-GOKJBEJGSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-2-23-25(37)5-4-19-10-22(45)11-24(26(19)23)29-28(38)30-27-31(42-33(41-30)47-18-35-6-3-7-43(35)15-20(36)12-35)44(8-9-46-32(27)40-29)21-13-34(14-21)16-39-17-34/h1,4-5,10-11,20-21,39,45H,3,6-9,12-18H2/t20-,35+/m1/s1.

What are the key properties of 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 642.68 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(2-azaspiro[3.3]heptan-6-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176724837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).