ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate

C44H49F2N7O6 — CID 176943639

About ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate

ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate (PubChem CID 176943639) has the molecular formula C44H49F2N7O6 and a molecular weight of 809.92 g/mol. Its IUPAC name is ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate
• PubChem CID: 176943639
• Molecular Formula: C44H49F2N7O6
• Molecular Weight: 809.92 g/mol
• Exact Mass: 809.37
• IUPAC Name: ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)N(C)C)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5C)CC3[C@@H](C)C4)c12.CC
• InChI: InChI=1S/C42H43F2N7O6.C2H6/c1-6-27-29(43)10-9-25-18-26(56-40(52)48(4)5)19-28(33(25)27)36-35(44)37-34-30(45-36)17-23(2)31-20-49(21-32-24(3)55-41(53)57-32)15-16-51(31)38(34)47-39(46-37)54-22-42-11-7-13-50(42)14-8-12-42;1-2/h1,9-10,18-19,23,31H,7-8,11-17,20-22H2,2-5H3;1-2H3/t23-,31?;/m0./s1
• InChIKey: OEGPOIDFZGUTDT-LEJHPGFDSA-N
• XLogP: 6.94
• TPSA: 130.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.92
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The IUPAC name of ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate (CID 176943639) is ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate is C#Cc1c(F)ccc2cc(OC(=O)N(C)C)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5C)CC3[C@@H](C)C4)c12.CC.

What is the InChIKey of ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The InChIKey is OEGPOIDFZGUTDT-LEJHPGFDSA-N. The full InChI is InChI=1S/C42H43F2N7O6.C2H6/c1-6-27-29(43)10-9-25-18-26(56-40(52)48(4)5)19-28(33(25)27)36-35(44)37-34-30(45-36)17-23(2)31-20-49(21-32-24(3)55-41(53)57-32)15-16-51(31)38(34)47-39(46-37)54-22-42-11-7-13-50(42)14-8-12-42;1-2/h1,9-10,18-19,23,31H,7-8,11-17,20-22H2,2-5H3;1-2H3/t23-,31?;/m0./s1.

What are the key properties of ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate has a molecular weight of 809.92 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[5-ethynyl-6-fluoro-4-[(8S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 176943639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).