(4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene

C35H36F3N5O — CID 174149923

About (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene

(4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene (PubChem CID 174149923) has the molecular formula C35H36F3N5O and a molecular weight of 599.70 g/mol. Its IUPAC name is (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene.

Molecular Properties

• Compound Name: (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene
• PubChem CID: 174149923
• Molecular Formula: C35H36F3N5O
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.29
• IUPAC Name: (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene
• SMILES: C#Cc1c(F)ccc2cccc(C3C(F)=c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4=C3CC[C@@H]3CN[C@H](CC)CN53)c12
• InChI: InChI=1S/C35H36F3N5O/c1-3-22-18-43-23(16-39-22)10-11-26-29(25-8-5-7-20-9-12-27(37)24(4-2)28(20)25)31(38)32-30(26)33(43)41-34(40-32)44-19-35-13-6-14-42(35)17-21(36)15-35/h2,5,7-9,12,21-23,29,39H,3,6,10-11,13-19H2,1H3/t21-,22-,23-,29?,35+/m1/s1
• InChIKey: HPDCBAIAHIUDDJ-XKEGJJHQSA-N
• XLogP: 4.08
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene?

The IUPAC name of (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene (CID 174149923) is (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene.

What is the SMILES notation for (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene?

The canonical SMILES for (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene is C#Cc1c(F)ccc2cccc(C3C(F)=c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c4=C3CC[C@@H]3CN[C@H](CC)CN53)c12.

What is the InChIKey of (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene?

The InChIKey is HPDCBAIAHIUDDJ-XKEGJJHQSA-N. The full InChI is InChI=1S/C35H36F3N5O/c1-3-22-18-43-23(16-39-22)10-11-26-29(25-8-5-7-20-9-12-27(37)24(4-2)28(20)25)31(38)32-30(26)33(43)41-34(40-32)44-19-35-13-6-14-42(35)17-21(36)15-35/h2,5,7-9,12,21-23,29,39H,3,6,10-11,13-19H2,1H3/t21-,22-,23-,29?,35+/m1/s1.

What are the key properties of (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene?

(4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene has a molecular weight of 599.70 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-4-ethyl-11-(8-ethynyl-7-fluoronaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10(17),12,14-tetraene is sourced from PubChem (CID 174149923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).