12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol

C34H32F3N5O3 — CID 172597734

About 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol

12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol (PubChem CID 172597734) has the molecular formula C34H32F3N5O3 and a molecular weight of 615.66 g/mol. Its IUPAC name is 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol.

Molecular Properties

• Compound Name: 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol
• PubChem CID: 172597734
• Molecular Formula: C34H32F3N5O3
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.25
• IUPAC Name: 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC3C(O)C4)c12
• InChI: InChI=1S/C34H32F3N5O3/c1-2-21-23(36)8-7-18-12-20(43)13-22(27(18)21)30-29(37)31-28-24(38-30)14-26(44)25-6-3-4-11-42(25)32(28)40-33(39-31)45-17-34-9-5-10-41(34)16-19(35)15-34/h1,7-8,12-13,19,25-26,43-44H,3-6,9-11,14-17H2/t19-,25?,26?,34+/m1/s1
• InChIKey: AWIBUCBEDJUEPN-XLXOUERRSA-N
• XLogP: 5.04
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol?

The IUPAC name of 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol (CID 172597734) is 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol.

What is the SMILES notation for 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol?

The canonical SMILES for 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC3C(O)C4)c12.

What is the InChIKey of 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol?

The InChIKey is AWIBUCBEDJUEPN-XLXOUERRSA-N. The full InChI is InChI=1S/C34H32F3N5O3/c1-2-21-23(36)8-7-18-12-20(43)13-22(27(18)21)30-29(37)31-28-24(38-30)14-26(44)25-6-3-4-11-42(25)32(28)40-33(39-31)45-17-34-9-5-10-41(34)16-19(35)15-34/h1,7-8,12-13,19,25-26,43-44H,3-6,9-11,14-17H2/t19-,25?,26?,34+/m1/s1.

What are the key properties of 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol?

12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol has a molecular weight of 615.66 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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),10(18),11,13,15-pentaen-8-ol is sourced from PubChem (CID 172597734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).