5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol

C35H34F3N5O2 — CID 170382235

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol (PubChem CID 170382235) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol
• PubChem CID: 170382235
• Molecular Formula: C35H34F3N5O2
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.27
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3C(F)=c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4=C3CC[C@@H]3[C@@H]4CC[C@H](CN53)N4)c12
• InChI: InChI=1S/C35H34F3N5O2/c1-2-22-25(37)7-4-18-12-21(44)13-24(28(18)22)29-23-6-9-27-26-8-5-20(39-26)16-43(27)33-30(23)32(31(29)38)40-34(41-33)45-17-35-10-3-11-42(35)15-19(36)14-35/h1,4,7,12-13,19-20,26-27,29,39,44H,3,5-6,8-11,14-17H2/t19-,20-,26+,27-,29?,35+/m1/s1
• InChIKey: BEBOKCHQPARYAH-RSIKUNSYSA-N
• XLogP: 3.54
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol (CID 170382235) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3C(F)=c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4=C3CC[C@@H]3[C@@H]4CC[C@H](CN53)N4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol?

The InChIKey is BEBOKCHQPARYAH-RSIKUNSYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-2-22-25(37)7-4-18-12-21(44)13-24(28(18)22)29-23-6-9-27-26-8-5-20(39-26)16-43(27)33-30(23)32(31(29)38)40-34(41-33)45-17-35-10-3-11-42(35)15-19(36)14-35/h1,4,7,12-13,19-20,26-27,29,39,44H,3,5-6,8-11,14-17H2/t19-,20-,26+,27-,29?,35+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol has a molecular weight of 613.68 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,15,17,19-tetrazapentacyclo[9.6.1.14,7.02,8.014,18]nonadeca-1(17),11(18),13,15-tetraen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 170382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).