4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

C36H38ClF2N5O2 — CID 169255767

About 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (PubChem CID 169255767) has the molecular formula C36H38ClF2N5O2 and a molecular weight of 646.18 g/mol. Its IUPAC name is 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

Molecular Properties

• Compound Name: 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• PubChem CID: 169255767
• Molecular Formula: C36H38ClF2N5O2
• Molecular Weight: 646.18 g/mol
• Exact Mass: 645.27
• IUPAC Name: 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CC4)c12.CC
• InChI: InChI=1S/C34H32ClF2N5O2.C2H6/c1-2-22-25(36)8-5-19-15-21(43)16-24(26(19)22)27-29(35)23-7-6-20-17-38-11-14-42(20)32-28(23)31(30(27)37)39-33(40-32)44-18-34-9-3-12-41(34)13-4-10-34;1-2/h1,5,8,15-16,20,38,43H,3-4,6-7,9-14,17-18H2;1-2H3
• InChIKey: NJGDJOZUHWGROZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.18
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The IUPAC name of 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (CID 169255767) is 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

What is the SMILES notation for 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The canonical SMILES for 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CC4)c12.CC.

What is the InChIKey of 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The InChIKey is NJGDJOZUHWGROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF2N5O2.C2H6/c1-2-22-25(36)8-5-19-15-21(43)16-24(26(19)22)27-29(35)23-7-6-20-17-38-11-14-42(20)32-28(23)31(30(27)37)39-33(40-32)44-18-34-9-3-12-41(34)13-4-10-34;1-2/h1,5,8,15-16,20,38,43H,3-4,6-7,9-14,17-18H2;1-2H3.

What are the key properties of 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane has a molecular weight of 646.18 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is sourced from PubChem (CID 169255767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).