(4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C35H34F4N6O — CID 174149892

About (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

(4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 174149892) has the molecular formula C35H34F4N6O and a molecular weight of 630.69 g/mol. Its IUPAC name is (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• PubChem CID: 174149892
• Molecular Formula: C35H34F4N6O
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.27
• IUPAC Name: (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)N3C[C@@H](CC)NC[C@H]3C[C@H]4F)c12
• InChI: InChI=1S/C35H34F4N6O/c1-3-21-17-45-22(15-40-21)13-26(38)31-28-32(42-34(43-33(28)45)46-18-35-11-6-12-44(35)16-20(36)14-35)29(39)30(41-31)24-8-5-7-19-9-10-25(37)23(4-2)27(19)24/h2,5,7-10,20-22,26,40H,3,6,11-18H2,1H3/t20-,21-,22-,26-,35+/m1/s1
• InChIKey: VVEWVBNKGOUTLD-NKTLXYCYSA-N
• XLogP: 6.03
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	6.03
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 (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 174149892) is (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)N3C[C@@H](CC)NC[C@H]3C[C@H]4F)c12.

What is the InChIKey of (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 VVEWVBNKGOUTLD-NKTLXYCYSA-N. The full InChI is InChI=1S/C35H34F4N6O/c1-3-21-17-45-22(15-40-21)13-26(38)31-28-32(42-34(43-33(28)45)46-18-35-11-6-12-44(35)16-20(36)14-35)29(39)30(41-31)24-8-5-7-19-9-10-25(37)23(4-2)27(19)24/h2,5,7-10,20-22,26,40H,3,6,11-18H2,1H3/t20-,21-,22-,26-,35+/m1/s1.

What are the key properties of (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

(4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 630.69 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,9R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 174149892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).