5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol

C34H30F3N5O2 — CID 172597679

About 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol (PubChem CID 172597679) has the molecular formula C34H30F3N5O2 and a molecular weight of 597.64 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol
• PubChem CID: 172597679
• Molecular Formula: C34H30F3N5O2
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC[C@H]3C=C4)c12
• InChI: InChI=1S/C34H30F3N5O2/c1-2-23-25(36)9-7-19-14-22(43)15-24(27(19)23)30-29(37)31-28-26(38-30)10-8-21-6-3-4-13-42(21)32(28)40-33(39-31)44-18-34-11-5-12-41(34)17-20(35)16-34/h1,7-10,14-15,20-21,43H,3-6,11-13,16-18H2/t20-,21+,34+/m1/s1
• InChIKey: HUXUZIWSHWCHPR-ZSLJNNDZSA-N
• XLogP: 6.15
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
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-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol (CID 172597679) is 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC[C@H]3C=C4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol?

The InChIKey is HUXUZIWSHWCHPR-ZSLJNNDZSA-N. The full InChI is InChI=1S/C34H30F3N5O2/c1-2-23-25(36)9-7-19-14-22(43)15-24(27(19)23)30-29(37)31-28-26(38-30)10-8-21-6-3-4-13-42(21)32(28)40-33(39-31)44-18-34-11-5-12-41(34)17-20(35)16-34/h1,7-10,14-15,20-21,43H,3-6,11-13,16-18H2/t20-,21+,34+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol has a molecular weight of 597.64 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),8,10(18),11,13,15-hexaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 172597679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).