(6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C35H35F3N6O2 — CID 174150068

About (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

(6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 174150068) has the molecular formula C35H35F3N6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

• Compound Name: (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• PubChem CID: 174150068
• Molecular Formula: C35H35F3N6O2
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.28
• IUPAC Name: (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC)[C@H]3[C@H](C)O4)c12
• InChI: InChI=1S/C35H35F3N6O2/c1-4-22-24(37)11-10-20-8-6-9-23(26(20)22)29-28(38)30-27-32(44-15-13-39-25(5-2)31(44)19(3)46-33(27)40-29)42-34(41-30)45-18-35-12-7-14-43(35)17-21(36)16-35/h1,6,8-11,19,21,25,31,39H,5,7,12-18H2,2-3H3/t19-,21+,25-,31+,35-/m0/s1
• InChIKey: VTRCNRWMRSPWIX-JWBUVCJXSA-N
• XLogP: 5.40
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	5.40
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,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The IUPAC name of (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 174150068) is (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

What is the SMILES notation for (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The canonical SMILES for (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC)[C@H]3[C@H](C)O4)c12.

What is the InChIKey of (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The InChIKey is VTRCNRWMRSPWIX-JWBUVCJXSA-N. The full InChI is InChI=1S/C35H35F3N6O2/c1-4-22-24(37)11-10-20-8-6-9-23(26(20)22)29-28(38)30-27-32(44-15-13-39-25(5-2)31(44)19(3)46-33(27)40-29)42-34(41-30)45-18-35-12-7-14-43(35)17-21(36)16-35/h1,6,8-11,19,21,25,31,39H,5,7,12-18H2,2-3H3/t19-,21+,25-,31+,35-/m0/s1.

What are the key properties of (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

(6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 628.70 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8S)-6-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 174150068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).