ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one

C43H48F2N6O5 — CID 176943596

About ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one

ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one (PubChem CID 176943596) has the molecular formula C43H48F2N6O5 and a molecular weight of 766.89 g/mol. Its IUPAC name is ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one
• PubChem CID: 176943596
• Molecular Formula: C43H48F2N6O5
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.37
• IUPAC Name: ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5CCC)CC3CCC4)c12.CC
• InChI: InChI=1S/C41H42F2N6O5.C2H6/c1-3-8-31-32(54-40(51)53-31)22-47-17-18-49-25(21-47)9-5-10-30-34-37(45-39(46-38(34)49)52-23-41-13-6-15-48(41)16-7-14-41)35(43)36(44-30)28-20-26(50)19-24-11-12-29(42)27(4-2)33(24)28;1-2/h2,11-12,19-20,25,50H,3,5-10,13-18,21-23H2,1H3;1-2H3
• InChIKey: SIWSVEMWLHVRQZ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 121.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one?

The IUPAC name of ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one (CID 176943596) is ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one.

What is the SMILES notation for ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one?

The canonical SMILES for ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5CCC)CC3CCC4)c12.CC.

What is the InChIKey of ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one?

The InChIKey is SIWSVEMWLHVRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N6O5.C2H6/c1-3-8-31-32(54-40(51)53-31)22-47-17-18-49-25(21-47)9-5-10-30-34-37(45-39(46-38(34)49)52-23-41-13-6-15-48(41)16-7-14-41)35(43)36(44-30)28-20-26(50)19-24-11-12-29(42)27(4-2)33(24)28;1-2/h2,11-12,19-20,25,50H,3,5-10,13-18,21-23H2,1H3;1-2H3.

What are the key properties of ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one?

ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one has a molecular weight of 766.89 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one is sourced from PubChem (CID 176943596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).