(6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C34H35FN6O2 — CID 174177547

About (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

(6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 174177547) has the molecular formula C34H35FN6O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

• Compound Name: (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• PubChem CID: 174177547
• Molecular Formula: C34H35FN6O2
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.28
• IUPAC Name: (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• SMILES: C#Cc1cccc2cccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4c(n3)OC[C@@H]3[C@H](CC)NCCN53)c12
• InChI: InChI=1S/C34H35FN6O2/c1-3-21-8-5-9-22-10-6-11-24(29(21)22)26-16-27-30-31(41-15-13-36-25(4-2)28(41)19-42-32(30)37-26)39-33(38-27)43-20-34-12-7-14-40(34)18-23(35)17-34/h1,5-6,8-11,16,23,25,28,36H,4,7,12-15,17-20H2,2H3/t23-,25+,28-,34+/m1/s1
• InChIKey: BQEJNNMRIBPVFK-KOKJSQGQSA-N
• XLogP: 4.73
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
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 (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The IUPAC name of (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 174177547) is (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

What is the SMILES notation for (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The canonical SMILES for (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is C#Cc1cccc2cccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4c(n3)OC[C@@H]3[C@H](CC)NCCN53)c12.

What is the InChIKey of (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The InChIKey is BQEJNNMRIBPVFK-KOKJSQGQSA-N. The full InChI is InChI=1S/C34H35FN6O2/c1-3-21-8-5-9-22-10-6-11-24(29(21)22)26-16-27-30-31(41-15-13-36-25(4-2)28(41)19-42-32(30)37-26)39-33(38-27)43-20-34-12-7-14-40(34)18-23(35)17-34/h1,5-6,8-11,16,23,25,28,36H,4,7,12-15,17-20H2,2H3/t23-,25+,28-,34+/m1/s1.

What are the key properties of (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

(6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 578.69 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-6-ethyl-12-(8-ethynylnaphthalen-1-yl)-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 174177547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).